(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid

C20H30O4 — CID 171119777

IUPAC(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid
SMILESCCCCCC(=O)CCC1=C(C/C=C\CCCC(=O)O)C(=O)CC1
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/h4,7H,2-3,5-6,8-15H2,1H3,(H,23,24)/b7-4-
InChIKeyQAGDAOXYZLTLKI-DAXSKMNVSA-N
MW334.46 g/mol
LogP4.78
Rot. Bonds13

About (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid

(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid (PubChem CID 171119777) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid
PubChem CID171119777
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid
SMILESCCCCCC(=O)CCC1=C(C/C=C\CCCC(=O)O)C(=O)CC1
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/h4,7H,2-3,5-6,8-15H2,1H3,(H,23,24)/b7-4-
InChIKeyQAGDAOXYZLTLKI-DAXSKMNVSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 51
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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Related Compounds

(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid
CID 163195144
7-[2-[(3S)-3-hydroxyoctyl]-3,5-dioxocyclopenten-1-yl]hept-5-enoic acid
CID 91105548
bis((Z)-hexadec-9-enoic acid);manganese
CID 155704279
(6E,12Z)-octadeca-6,12-dienoic acid
CID 101251526
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
triacont-6-enoic acid
CID 169276816
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid (CID 171119777) is (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid is CCCCCC(=O)CCC1=C(C/C=C\CCCC(=O)O)C(=O)CC1.
What is the InChIKey of (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is QAGDAOXYZLTLKI-DAXSKMNVSA-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/h4,7H,2-3,5-6,8-15H2,1H3,(H,23,24)/b7-4-.
What are the key properties of (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid?
(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 171119777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).