Octadecyl caffeate

CAT: 0926-UCA57360-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-UCA57360-01Size:25 mg

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CAS Number

69573-60-0

MDL Number

MFCD03424242

Smiles

CCCCCCCCCCCCCCCCCCOC (=O) C=CC1=CC (=C (C=C1) O) O

Molecular Formula

C27H44O4

Molecular Weight

432.6 g/mol

Controlled

Chemical Information

Octadecyl caffeate

See also: Paeonia X suffruticosa root (part of).

CAS Number	69573-60-0
PubChem CID	5320237
IUPAC Name	octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Formula	C27H44O4
Molecular Weight	432.6
XLogP	11.1
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	20
Heavy Atom Count	31
Formal Charge	0
Complexity	449

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O

InChI

InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3/b21-19+

InChIKey

QYVZEPLDLPYECM-XUTLUUPISA-N

Chemical Structure

2D Structure

CAS: 69573-60-0

CID: 5320237

Formula: C27H44O4

MW: 432.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	432.6
XLogP3	11.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	20
Exact Mass	432.32395988
Monoisotopic Mass	432.32395988
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	449
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
DBA59392-01	Docosyl caffeate
DBA59390-01	Eicosanyl caffeate
QEA61032-01	Cinnamyl caffeate
FM46133-01	Methyl caffeate
HBA36005	Octadecyl Methacrylate
FO11675-01	Octadecyl isocyanate
TFA92592-01	Bis (octadecyl) hydroxylamine
XCA94388-01	Octadecyl p-coumarate
FM172286-01	N-Methylcephalin octadecyl ester
SAA36909-01	N-Octadecyl-p-toluenesulphonamide