(5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid

C21H36O5 — CID 88753663

IUPAC(5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid
SMILESC=CCC(O)[C@H](C/C=C\CCCC(=O)O)C(O)/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C21H36O5/c1-3-5-8-12-17(22)15-16-20(24)18(19(23)11-4-2)13-9-6-7-10-14-21(25)26/h4,6,9,15-20,22-24H,2-3,5,7-8,10-14H2,1H3,(H,25,26)/b9-6-,16-15+/t17-,18-,19?,20?/m0/s1
InChIKeySFGWXKKEBXYZLS-UABFTDHESA-N
MW368.51 g/mol
LogP3.60
Rot. Bonds16

About (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid

(5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid (PubChem CID 88753663) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid.

Molecular Properties

Compound Name(5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid
PubChem CID88753663
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid
SMILESC=CCC(O)[C@H](C/C=C\CCCC(=O)O)C(O)/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C21H36O5/c1-3-5-8-12-17(22)15-16-20(24)18(19(23)11-4-2)13-9-6-7-10-14-21(25)26/h4,6,9,15-20,22-24H,2-3,5,7-8,10-14H2,1H3,(H,25,26)/b9-6-,16-15+/t17-,18-,19?,20?/m0/s1
InChIKeySFGWXKKEBXYZLS-UABFTDHESA-N
XLogP3.60
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.60
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'}

Analyze (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid?
The IUPAC name of (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid (CID 88753663) is (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid.
What is the SMILES notation for (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid?
The canonical SMILES for (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid is C=CCC(O)[C@H](C/C=C\CCCC(=O)O)C(O)/C=C/[C@@H](O)CCCCC.
What is the InChIKey of (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid?
The InChIKey is SFGWXKKEBXYZLS-UABFTDHESA-N. The full InChI is InChI=1S/C21H36O5/c1-3-5-8-12-17(22)15-16-20(24)18(19(23)11-4-2)13-9-6-7-10-14-21(25)26/h4,6,9,15-20,22-24H,2-3,5,7-8,10-14H2,1H3,(H,25,26)/b9-6-,16-15+/t17-,18-,19?,20?/m0/s1.
What are the key properties of (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid?
(5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid has a molecular weight of 368.51 g/mol, XLogP of 3.60, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid is sourced from PubChem (CID 88753663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).