(8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid

C23H40O5 — CID 56935881

IUPAC(8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid
SMILESCCCCCC1C(O)CC(O)C1/C=C/C(O)C/C=C\CCCCCCC(=O)O
InChIInChI=1S/C23H40O5/c1-2-3-9-13-19-20(22(26)17-21(19)25)16-15-18(24)12-10-7-5-4-6-8-11-14-23(27)28/h7,10,15-16,18-22,24-26H,2-6,8-9,11-14,17H2,1H3,(H,27,28)/b10-7-,16-15+
InChIKeyDTTMKDYOUCSFNN-NTZQAAQGSA-N
MW396.57 g/mol
LogP4.21
Rot. Bonds15

About (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid

(8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid (PubChem CID 56935881) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid.

Molecular Properties

Compound Name(8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid
PubChem CID56935881
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name(8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid
SMILESCCCCCC1C(O)CC(O)C1/C=C/C(O)C/C=C\CCCCCCC(=O)O
InChIInChI=1S/C23H40O5/c1-2-3-9-13-19-20(22(26)17-21(19)25)16-15-18(24)12-10-7-5-4-6-8-11-14-23(27)28/h7,10,15-16,18-22,24-26H,2-6,8-9,11-14,17H2,1H3,(H,27,28)/b10-7-,16-15+
InChIKeyDTTMKDYOUCSFNN-NTZQAAQGSA-N
XLogP4.21
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid?
The IUPAC name of (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid (CID 56935881) is (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid.
What is the SMILES notation for (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid?
The canonical SMILES for (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid is CCCCCC1C(O)CC(O)C1/C=C/C(O)C/C=C\CCCCCCC(=O)O.
What is the InChIKey of (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid?
The InChIKey is DTTMKDYOUCSFNN-NTZQAAQGSA-N. The full InChI is InChI=1S/C23H40O5/c1-2-3-9-13-19-20(22(26)17-21(19)25)16-15-18(24)12-10-7-5-4-6-8-11-14-23(27)28/h7,10,15-16,18-22,24-26H,2-6,8-9,11-14,17H2,1H3,(H,27,28)/b10-7-,16-15+.
What are the key properties of (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid?
(8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid has a molecular weight of 396.57 g/mol, XLogP of 4.21, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,12E)-13-(3,5-dihydroxy-2-pentylcyclopentyl)-11-hydroxytrideca-8,12-dienoic acid is sourced from PubChem (CID 56935881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).