2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid

C31H50O8 — CID 174585441

IUPAC2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.COc1cc(C=CC(=O)OCC(O)CO)ccc1O
InChIInChI=1S/C18H34O2.C13H16O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-6,10,14-16H,7-8H2,1H3/b10-9-;
InChIKeyWMLYZSSGJCZVJB-KVVVOXFISA-N
MW550.73 g/mol
LogP6.42
Rot. Bonds21

About 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid

2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid (PubChem CID 174585441) has the molecular formula C31H50O8 and a molecular weight of 550.73 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid
PubChem CID174585441
Molecular FormulaC31H50O8
Molecular Weight550.73 g/mol
Exact Mass550.35
IUPAC Name2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.COc1cc(C=CC(=O)OCC(O)CO)ccc1O
InChIInChI=1S/C18H34O2.C13H16O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-6,10,14-16H,7-8H2,1H3/b10-9-;
InChIKeyWMLYZSSGJCZVJB-KVVVOXFISA-N
XLogP6.42
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037
[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate
CID 132941542
[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 91022941
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one
CID 123258700
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922
2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid?
The IUPAC name of 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid (CID 174585441) is 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.COc1cc(C=CC(=O)OCC(O)CO)ccc1O.
What is the InChIKey of 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid?
The InChIKey is WMLYZSSGJCZVJB-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C13H16O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-6,10,14-16H,7-8H2,1H3/b10-9-;.
What are the key properties of 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid?
2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid has a molecular weight of 550.73 g/mol, XLogP of 6.42, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 174585441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).