7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

C22H35ClO4 — CID 54025058

IUPAC7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCC(C)CCCC(C)CCC1(O)C=C(Cl)C(=O)C1=CCCCCCC(=O)O
InChIInChI=1S/C22H35ClO4/c1-16(2)9-8-10-17(3)13-14-22(27)15-19(23)21(26)18(22)11-6-4-5-7-12-20(24)25/h11,15-17,27H,4-10,12-14H2,1-3H3,(H,24,25)
InChIKeyLBPQVPLRLMNGFA-UHFFFAOYSA-N
MW398.97 g/mol
LogP5.63
Rot. Bonds13

About 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (PubChem CID 54025058) has the molecular formula C22H35ClO4 and a molecular weight of 398.97 g/mol. Its IUPAC name is 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.

Molecular Properties

Compound Name7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
PubChem CID54025058
Molecular FormulaC22H35ClO4
Molecular Weight398.97 g/mol
Exact Mass398.22
IUPAC Name7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCC(C)CCCC(C)CCC1(O)C=C(Cl)C(=O)C1=CCCCCCC(=O)O
InChIInChI=1S/C22H35ClO4/c1-16(2)9-8-10-17(3)13-14-22(27)15-19(23)21(26)18(22)11-6-4-5-7-12-20(24)25/h11,15-17,27H,4-10,12-14H2,1-3H3,(H,24,25)
InChIKeyLBPQVPLRLMNGFA-UHFFFAOYSA-N
XLogP5.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.97
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 15728585
8,12-dimethyltridecanoic acid
CID 101005175
11,15-dimethylhexadecanoic acid
CID 5282701
(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 67896094
12,17-dimethyloctadecanoic acid
CID 123475021
7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid
CID 54053765
(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
CID 52929822
11,15,19-trimethylicos-5-enoic acid
CID 75962648
24-methylpentacos-9-enoic acid
CID 57190789
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
(7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 70402289
19-methylheptatriacontanedioic acid
CID 141009772

Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The IUPAC name of 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (CID 54025058) is 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.
What is the SMILES notation for 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The canonical SMILES for 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is CC(C)CCCC(C)CCC1(O)C=C(Cl)C(=O)C1=CCCCCCC(=O)O.
What is the InChIKey of 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The InChIKey is LBPQVPLRLMNGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClO4/c1-16(2)9-8-10-17(3)13-14-22(27)15-19(23)21(26)18(22)11-6-4-5-7-12-20(24)25/h11,15-17,27H,4-10,12-14H2,1-3H3,(H,24,25).
What are the key properties of 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid has a molecular weight of 398.97 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is sourced from PubChem (CID 54025058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).