7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid

C20H34O3 — CID 6443779

IUPAC7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12,17-18H,2-8,10-11,13-16H2,1H3,(H,22,23)/b12-9+/t17-,18+/m0/s1
InChIKeyNCJHQUGTCXBXNW-HZOVXUMNSA-N
MW322.49 g/mol
LogP5.53
Rot. Bonds13

About 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 6443779) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID6443779
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12,17-18H,2-8,10-11,13-16H2,1H3,(H,22,23)/b12-9+/t17-,18+/m0/s1
InChIKeyNCJHQUGTCXBXNW-HZOVXUMNSA-N
XLogP5.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Jasmonic Acid
CID 5281166
Pgam
CID 5283042
12-Oxo-phytodienoic acid
CID 5280411
11-Deoxy-PGE1
CID 5283055
9s,13r-12-Oxophytodienoic Acid
CID 14037063
Chaulmoogric Acid
CID 441446
(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
CID 5280729
(+)-7-iso-Jasmonic acid
CID 7251183
11-Deoxy-PGE2
CID 5283062
Cyclocarboxypropyloleic acid
CID 105841
Dilinoleic acid
CID 232568
12-Oxophytodienoic acid
CID 10334541

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 6443779) is 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid is CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NCJHQUGTCXBXNW-HZOVXUMNSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12,17-18H,2-8,10-11,13-16H2,1H3,(H,22,23)/b12-9+/t17-,18+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 6443779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).