7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C21H32O4 — CID 18636734

IUPAC7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(C)(O)CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O
InChIInChI=1S/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,8,12,18,25H,3-4,7,9-11,13-16H2,1-2H3,(H,23,24)/t6?,18-,21?/m1/s1
InChIKeyACRYSQKLEYWWNV-JOCPNOJRSA-N
MW348.48 g/mol
LogP4.58
Rot. Bonds12

About 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636734) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636734
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(C)(O)CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O
InChIInChI=1S/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,8,12,18,25H,3-4,7,9-11,13-16H2,1-2H3,(H,23,24)/t6?,18-,21?/m1/s1
InChIKeyACRYSQKLEYWWNV-JOCPNOJRSA-N
XLogP4.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636734) is 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCC(C)(O)CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O.
What is the InChIKey of 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is ACRYSQKLEYWWNV-JOCPNOJRSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h5,8,12,18,25H,3-4,7,9-11,13-16H2,1-2H3,(H,23,24)/t6?,18-,21?/m1/s1.
What are the key properties of 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).