7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid

C20H32O5 — CID 172853911

IUPAC7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid
SMILESO=C(O)C=CC=CC=C[C@H]1CCC[C@@H]1CCCCCCCC(O)(O)O
InChIInChI=1S/C20H32O5/c21-19(22)15-8-4-3-7-12-18-14-10-13-17(18)11-6-2-1-5-9-16-20(23,24)25/h3-4,7-8,12,15,17-18,23-25H,1-2,5-6,9-11,13-14,16H2,(H,21,22)/t17-,18-/m0/s1
InChIKeyYLBCLAKBMFTFRV-ROUUACIJSA-N
MW352.47 g/mol
LogP3.52
Rot. Bonds12

About 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid

7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid (PubChem CID 172853911) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid
PubChem CID172853911
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid
SMILESO=C(O)C=CC=CC=C[C@H]1CCC[C@@H]1CCCCCCCC(O)(O)O
InChIInChI=1S/C20H32O5/c21-19(22)15-8-4-3-7-12-18-14-10-13-17(18)11-6-2-1-5-9-16-20(23,24)25/h3-4,7-8,12,15,17-18,23-25H,1-2,5-6,9-11,13-14,16H2,(H,21,22)/t17-,18-/m0/s1
InChIKeyYLBCLAKBMFTFRV-ROUUACIJSA-N
XLogP3.52
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid?
The IUPAC name of 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid (CID 172853911) is 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid?
The canonical SMILES for 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid is O=C(O)C=CC=CC=C[C@H]1CCC[C@@H]1CCCCCCCC(O)(O)O.
What is the InChIKey of 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid?
The InChIKey is YLBCLAKBMFTFRV-ROUUACIJSA-N. The full InChI is InChI=1S/C20H32O5/c21-19(22)15-8-4-3-7-12-18-14-10-13-17(18)11-6-2-1-5-9-16-20(23,24)25/h3-4,7-8,12,15,17-18,23-25H,1-2,5-6,9-11,13-14,16H2,(H,21,22)/t17-,18-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid?
7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-(8,8,8-trihydroxyoctyl)cyclopentyl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 172853911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).