(7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid

C22H38O5 — CID 134812211

IUPAC(7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid
SMILESCCCCC[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H38O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1
InChIKeyIWYIULWJLYZBLM-GFHGTMHCSA-N
MW382.54 g/mol
LogP3.82
Rot. Bonds14

About (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid

(7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid (PubChem CID 134812211) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid.

Molecular Properties

Compound Name(7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid
PubChem CID134812211
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid
SMILESCCCCC[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H38O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1
InChIKeyIWYIULWJLYZBLM-GFHGTMHCSA-N
XLogP3.82
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.82
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 (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid?
The IUPAC name of (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid (CID 134812211) is (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid.
What is the SMILES notation for (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid?
The canonical SMILES for (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid is CCCCC[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid?
The InChIKey is IWYIULWJLYZBLM-GFHGTMHCSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1.
What are the key properties of (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid?
(7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid has a molecular weight of 382.54 g/mol, XLogP of 3.82, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10S,11E)-12-[(1S,2R,3R,5S)-3,5-dihydroxy-2-pentylcyclopentyl]-10-hydroxydodeca-7,11-dienoic acid is sourced from PubChem (CID 134812211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).