7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid

C20H30O4 — CID 90659869

IUPAC7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
SMILESCCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,18+/m0/s1
InChIKeyYKXHFAJZOFTAOC-DTXSUPOZSA-N
MW334.46 g/mol
LogP4.49
Rot. Bonds13

About 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid

7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid (PubChem CID 90659869) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
PubChem CID90659869
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
SMILESCCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,18+/m0/s1
InChIKeyYKXHFAJZOFTAOC-DTXSUPOZSA-N
XLogP4.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063
7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 162850017
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
7-[(1R,2R)-2-[(Z,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
CID 125183280
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid
CID 5283118
8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid
CID 57140099
4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid
CID 56978500
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid (CID 90659869) is 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid is CCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid?
The InChIKey is YKXHFAJZOFTAOC-DTXSUPOZSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,18+/m0/s1.
What are the key properties of 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid?
7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 90659869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).