7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid

C20H29ClO3 — CID 56607819

IUPAC7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid
SMILESCCCCCCC=CC1C=C(Cl)C(=O)C1=CCCCCCC(=O)O
InChIInChI=1S/C20H29ClO3/c1-2-3-4-5-6-9-12-16-15-18(21)20(24)17(16)13-10-7-8-11-14-19(22)23/h9,12-13,15-16H,2-8,10-11,14H2,1H3,(H,22,23)
InChIKeyNMBQUZYNNUDYJH-UHFFFAOYSA-N
MW352.90 g/mol
LogP5.80
Rot. Bonds12

About 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid

7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid (PubChem CID 56607819) has the molecular formula C20H29ClO3 and a molecular weight of 352.90 g/mol. Its IUPAC name is 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid.

Molecular Properties

Compound Name7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid
PubChem CID56607819
Molecular FormulaC20H29ClO3
Molecular Weight352.90 g/mol
Exact Mass352.18
IUPAC Name7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid
SMILESCCCCCCC=CC1C=C(Cl)C(=O)C1=CCCCCCC(=O)O
InChIInChI=1S/C20H29ClO3/c1-2-3-4-5-6-9-12-16-15-18(21)20(24)17(16)13-10-7-8-11-14-19(22)23/h9,12-13,15-16H,2-8,10-11,14H2,1H3,(H,22,23)
InChIKeyNMBQUZYNNUDYJH-UHFFFAOYSA-N
XLogP5.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.90
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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

7-[3-chloro-5-(3-hydroxy-5-methylnon-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 56625369
(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10087268
tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
(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
triacont-6-enoic acid
CID 169276816

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The IUPAC name of 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid (CID 56607819) is 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid.
What is the SMILES notation for 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The canonical SMILES for 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid is CCCCCCC=CC1C=C(Cl)C(=O)C1=CCCCCCC(=O)O.
What is the InChIKey of 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid?
The InChIKey is NMBQUZYNNUDYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO3/c1-2-3-4-5-6-9-12-16-15-18(21)20(24)17(16)13-10-7-8-11-14-19(22)23/h9,12-13,15-16H,2-8,10-11,14H2,1H3,(H,22,23).
What are the key properties of 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid?
7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid has a molecular weight of 352.90 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid is sourced from PubChem (CID 56607819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).