(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

C20H30O3 — CID 10087268

IUPAC(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCCCCCC/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12-13,15-17H,2-8,10-11,14H2,1H3,(H,22,23)/b12-9+,18-13+/t17-/m1/s1
InChIKeyUACBDPBIHHMYBA-DJIZZMMISA-N
MW318.46 g/mol
LogP5.23
Rot. Bonds12

About (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (PubChem CID 10087268) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.

Molecular Properties

Compound Name(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
PubChem CID10087268
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCCCCCC/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12-13,15-17H,2-8,10-11,14H2,1H3,(H,22,23)/b12-9+,18-13+/t17-/m1/s1
InChIKeyUACBDPBIHHMYBA-DJIZZMMISA-N
XLogP5.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.23
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 70406047
7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 56607819
(5Z)-5-heptylidene-4-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 70405955
(7E)-7-[(2S)-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10688281
tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
(Z)-octadec-9-enoic acid;oxoiron
CID 87403080
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696

Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The IUPAC name of (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (CID 10087268) is (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.
What is the SMILES notation for (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The canonical SMILES for (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is CCCCCC/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O.
What is the InChIKey of (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The InChIKey is UACBDPBIHHMYBA-DJIZZMMISA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12-13,15-17H,2-8,10-11,14H2,1H3,(H,22,23)/b12-9+,18-13+/t17-/m1/s1.
What are the key properties of (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is sourced from PubChem (CID 10087268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).