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Thalassotalic Acid A

CAT: 0572-TRC-T186000-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T186000-250MGSize:250 mg
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CAS Number
1867136-48-8
Hazard Statement
No Data Available
Smiles
CCCCCCCCCC(=O)N\C(=C/c1ccc(O)cc1)\C(=O)O
Molecular Formula
C19 H27 N O4
Molecular Weight
333.422
InChI
InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h10-14,21H,2-9H2,1H3,(H,20,22)(H,23,24)/b17-14-
Additionnal Information
IUPAC name: (Z)-2-(decanoylamino)-3-(4-hydroxyphenyl)prop-2-enoic acid
Shipping Conditions
Room Temperature

Chemical Information

Thalassotalic acid A

Thalabetaotalic acid A is a N-acyl-amino acid.

CAS Number1867136-48-8
PubChem CID127050170
IUPAC Name(Z)-2-(decanoylamino)-3-(4-hydroxyphenyl)prop-2-enoic acid
Molecular FormulaC19H27NO4
Molecular Weight333.4
XLogP5
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count24
Formal Charge0
Complexity412
SMILES
CCCCCCCCCC(=O)N/C(=C\C1=CC=C(C=C1)O)/C(=O)O
InChI
InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h10-14,21H,2-9H2,1H3,(H,20,22)(H,23,24)/b17-14-
InChIKey
LCWMLAAWWWWZBR-VKAVYKQESA-N
Chemical Structure
2D Structure
2D structure of Thalassotalic acid A
CAS: 1867136-48-8
CID: 127050170
Formula: C19H27NO4
MW: 333.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.4
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass333.19400834
Monoisotopic Mass333.19400834
Topological Polar Surface Area86.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity412
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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