(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid

C18H30O5 — CID 162935480

IUPAC(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid
SMILESCCCC[C@H](O)C#C[C@@H](O)/C=C\CCCCC[C@H](O)CC(=O)O
InChIInChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7-/t15-,16-,17-/m0/s1
InChIKeyIRDUBXGVWQSMKQ-AXGJCRNTSA-N
MW326.43 g/mol
LogP2.24
Rot. Bonds12

About (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid

(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid (PubChem CID 162935480) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid.

Molecular Properties

Compound Name(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid
PubChem CID162935480
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid
SMILESCCCC[C@H](O)C#C[C@@H](O)/C=C\CCCCC[C@H](O)CC(=O)O
InChIInChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7-/t15-,16-,17-/m0/s1
InChIKeyIRDUBXGVWQSMKQ-AXGJCRNTSA-N
XLogP2.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.24
H-Bond Donors ≤ 54
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid 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

9,12-dihydroxyhexadec-7-en-10-ynoic acid
CID 74318834
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
3-hydroxyoctanoic acid
CID 159718411
(E)-3-hydroxynon-4-enoic acid
CID 55277354
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
5,8-dihydroxyoctadec-9-enoic acid
CID 74202868
11-hydroxypentadec-2-enoic acid
CID 162983544

Frequently Asked Questions

What is the IUPAC name of (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid?
The IUPAC name of (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid (CID 162935480) is (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid.
What is the SMILES notation for (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid?
The canonical SMILES for (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid is CCCC[C@H](O)C#C[C@@H](O)/C=C\CCCCC[C@H](O)CC(=O)O.
What is the InChIKey of (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid?
The InChIKey is IRDUBXGVWQSMKQ-AXGJCRNTSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7-/t15-,16-,17-/m0/s1.
What are the key properties of (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid?
(Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid has a molecular weight of 326.43 g/mol, XLogP of 2.24, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,11S,14S)-3,11,14-trihydroxyoctadec-9-en-12-ynoic acid is sourced from PubChem (CID 162935480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).