1-methylcyclohexane-1-carbonyl chloride

C8H13ClO — CID 4189245

IUPAC1-methylcyclohexane-1-carbonyl chloride
SMILESCC1(C(=O)Cl)CCCCC1
InChIInChI=1S/C8H13ClO/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3
InChIKeySTPXIOFWKOIYHX-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.72
Rot. Bonds1

About 1-methylcyclohexane-1-carbonyl chloride

1-methylcyclohexane-1-carbonyl chloride (PubChem CID 4189245) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 1-methylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name1-methylcyclohexane-1-carbonyl chloride
PubChem CID4189245
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name1-methylcyclohexane-1-carbonyl chloride
SMILESCC1(C(=O)Cl)CCCCC1
InChIInChI=1S/C8H13ClO/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3
InChIKeySTPXIOFWKOIYHX-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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

Neodecanoyl chloride
CID 94502
Cyclohexanecarbonyl chloride
CID 75938
1-(2-Ethylbutyl)cyclohexanecarbonyl chloride
CID 10657125
Cyclohexylacetyl chloride
CID 2757989
Cyclohexylpropionyl chloride
CID 2734098
4-Methylcyclohexane-1-carbonyl chloride
CID 12986357
4-Tert-butylcyclohexanecarbonyl chloride
CID 2757269
1-(Prop-2-yn-1-yl)cyclohexane-1-carbonyl chloride
CID 45081572
2-Ethyl-2-propylpentanoyl chloride
CID 73555786
6-methylheptanoyl Chloride
CID 10986572
4-Hexylcyclohexane-1-carbonyl chloride
CID 13232258
4-Butylcyclohexane-1-carbonyl chloride
CID 13531120

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexane-1-carbonyl chloride?
The IUPAC name of 1-methylcyclohexane-1-carbonyl chloride (CID 4189245) is 1-methylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 1-methylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 1-methylcyclohexane-1-carbonyl chloride is CC1(C(=O)Cl)CCCCC1.
What is the InChIKey of 1-methylcyclohexane-1-carbonyl chloride?
The InChIKey is STPXIOFWKOIYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3.
What are the key properties of 1-methylcyclohexane-1-carbonyl chloride?
1-methylcyclohexane-1-carbonyl chloride has a molecular weight of 160.64 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 4189245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).