4-methylcyclohexane-1-carbonyl chloride

C8H13ClO — CID 12986357

IUPAC4-methylcyclohexane-1-carbonyl chloride
SMILESCC1CCC(C(=O)Cl)CC1
InChIInChI=1S/C8H13ClO/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3
InChIKeyODYARUXXIJYYNA-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.58
Rot. Bonds1

About 4-methylcyclohexane-1-carbonyl chloride

4-methylcyclohexane-1-carbonyl chloride (PubChem CID 12986357) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 4-methylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4-methylcyclohexane-1-carbonyl chloride
PubChem CID12986357
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name4-methylcyclohexane-1-carbonyl chloride
SMILESCC1CCC(C(=O)Cl)CC1
InChIInChI=1S/C8H13ClO/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3
InChIKeyODYARUXXIJYYNA-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylhexanoyl chloride
CID 79103
Cyclohexanecarbonyl chloride
CID 75938
2-Propylvaleryl chloride
CID 76240
Cyclohexylacetyl chloride
CID 2757989
1-Methylcyclohexanecarbonyl chloride
CID 4189245
Cyclohexylpropionyl chloride
CID 2734098
1-(2-Ethylbutyl)cyclohexanecarbonyl chloride
CID 10657125
1,4-Cyclohexanedicarbonyl dichloride
CID 12450688
trans-4-Isopropylcyclohexanecarbonyl chloride
CID 10176455
Cyclohexanecarbonyl chloride, 5-methyl-2-(1-methylethyl)-
CID 13734319
(1R,2S,5R)-2-isopropyl-5-methylcyclohexanecarbonyl chloride
CID 3084750
2-Butylhexanoyl chloride
CID 20429218

Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohexane-1-carbonyl chloride?
The IUPAC name of 4-methylcyclohexane-1-carbonyl chloride (CID 12986357) is 4-methylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4-methylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 4-methylcyclohexane-1-carbonyl chloride is CC1CCC(C(=O)Cl)CC1.
What is the InChIKey of 4-methylcyclohexane-1-carbonyl chloride?
The InChIKey is ODYARUXXIJYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3.
What are the key properties of 4-methylcyclohexane-1-carbonyl chloride?
4-methylcyclohexane-1-carbonyl chloride has a molecular weight of 160.64 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 12986357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).