(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate

C27H42O4 — CID 135188325

IUPAC(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(O)cc(OC(C)C)c1
InChIInChI=1S/C27H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(29)31-26-21-24(28)20-25(22-26)30-23(2)3/h8-9,11-12,20-23,28H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
InChIKeyWHPBYWAUEYBCAF-MURFETPASA-N
MW430.63 g/mol
LogP7.90
Rot. Bonds17

About (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate

(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 135188325) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID135188325
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(O)cc(OC(C)C)c1
InChIInChI=1S/C27H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(29)31-26-21-24(28)20-25(22-26)30-23(2)3/h8-9,11-12,20-23,28H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
InChIKeyWHPBYWAUEYBCAF-MURFETPASA-N
XLogP7.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate
CID 123733357
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
methyl icosa-8,11,14-trienoate
CID 519411
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
(3,5-dihydroxyphenyl) pentanoate
CID 67920605

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate (CID 135188325) is (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(O)cc(OC(C)C)c1.
What is the InChIKey of (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is WHPBYWAUEYBCAF-MURFETPASA-N. The full InChI is InChI=1S/C27H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(29)31-26-21-24(28)20-25(22-26)30-23(2)3/h8-9,11-12,20-23,28H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-.
What are the key properties of (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate?
(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 430.63 g/mol, XLogP of 7.90, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 135188325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).