2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride

C21H36Cl2O2 — CID 88787340

IUPAC2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride
SMILESCCCCCC1CCC(CCCCCCCCC(=O)Cl)C(C(=O)Cl)C1
InChIInChI=1S/C21H36Cl2O2/c1-2-3-8-11-17-14-15-18(19(16-17)21(23)25)12-9-6-4-5-7-10-13-20(22)24/h17-19H,2-16H2,1H3
InChIKeyILLJZULRJFTSAJ-UHFFFAOYSA-N
MW391.42 g/mol
LogP7.25
Rot. Bonds14

About 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride

2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride (PubChem CID 88787340) has the molecular formula C21H36Cl2O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride
PubChem CID88787340
Molecular FormulaC21H36Cl2O2
Molecular Weight391.42 g/mol
Exact Mass390.21
IUPAC Name2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride
SMILESCCCCCC1CCC(CCCCCCCCC(=O)Cl)C(C(=O)Cl)C1
InChIInChI=1S/C21H36Cl2O2/c1-2-3-8-11-17-14-15-18(19(16-17)21(23)25)12-9-6-4-5-7-10-13-20(22)24/h17-19H,2-16H2,1H3
InChIKeyILLJZULRJFTSAJ-UHFFFAOYSA-N
XLogP7.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropylpentanoyl chloride
CID 21489686
nonadecanoyl chloride
CID 4250939
1-cyclopropyltritriacontan-16-one
CID 175774225
cyclohexane;octanoyl chloride
CID 175478267
1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
CID 101388120
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
13-cyclopentyltridecanoyl chloride
CID 58163625
octyl 2,4-dioctylcyclohexane-1-carboxylate
CID 90092669
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
3-octylcyclobutane-1-carboxylic acid
CID 19430953

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride?
The IUPAC name of 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride (CID 88787340) is 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride is CCCCCC1CCC(CCCCCCCCC(=O)Cl)C(C(=O)Cl)C1.
What is the InChIKey of 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride?
The InChIKey is ILLJZULRJFTSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36Cl2O2/c1-2-3-8-11-17-14-15-18(19(16-17)21(23)25)12-9-6-4-5-7-10-13-20(22)24/h17-19H,2-16H2,1H3.
What are the key properties of 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride?
2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride has a molecular weight of 391.42 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 88787340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).