Vernolic acid methyl ester

CAT: 0024-sc-396794BSize: 500 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-396794BSize:500 mg

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CAS Number

2733-91-7

Chemical Information

Vernolic acid methyl ester

CAS Number	2733-91-7
PubChem CID	12255579
IUPAC Name	methyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
Molecular Formula	C19H34O3
Molecular Weight	310.5
XLogP	5.9
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	15
Heavy Atom Count	22
Formal Charge	0
Complexity	312

SMILES

CCCCC[C@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)OC

InChI

InChI=1S/C19H34O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3/b12-9-/t17-,18+/m0/s1

InChIKey

JTSVQVYMBXVLFI-IPASSIEDSA-N

Chemical Structure

2D Structure

CAS: 2733-91-7

CID: 12255579

Formula: C19H34O3

MW: 310.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	310.5
XLogP3	5.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	15
Exact Mass	310.25079494
Monoisotopic Mass	310.25079494
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-218724	Methyl β-Neuraminic Acid, Methyl Ester
sc-205395	Myristoleic Acid methyl ester
sc-361006A	Stearidonic Acid methyl ester
sc-205439A	Pinolenic Acid methyl ester
sc-503559	Bimatoprost Acid Methyl Ester
sc-294025A	Cholic Acid Methyl Ester
sc-205395A	Myristoleic Acid methyl ester
sc-498551	Dihydroorotate Acid Methyl Ester
sc-205297	Docosahexaenoic acid methyl ester
sc-200798A	Mead Acid Methyl Ester

Catalog	Name
M3519-10	Methyl ß-Neuraminic Acid, Methyl Ester (Neuraminic Acid, ß-Methylglycoside, Methyl Ester)
444287-01	Chenodeoxycholic Acid Methyl Ester Triacetyl-β-D-glucuronic Acid Methyl Ester
C4403-25000	(±)-Jasmonic Acid methyl ester
C5226-250	γ-Linolenic Acid methyl ester
FC58659-01	Cholic acid methyl ester
AAA11654-01	Dichloroacetic Acid Methyl Ester
FV71320-01	Vanillic acid methyl ester
T69064-01	Clavulanic Acid Methyl Ester
T203571-01	Cannabidiolic acid methyl ester
HY-N1578	Pyrocincholic acid methyl ester