4-tert-butylcyclohexane-1-carbonyl chloride

C11H19ClO — CID 2757269

IUPAC4-tert-butylcyclohexane-1-carbonyl chloride
SMILESCC(C)(C)C1CCC(C(=O)Cl)CC1
InChIInChI=1S/C11H19ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3
InChIKeyQPKSDZYQGFDJIU-UHFFFAOYSA-N
MW202.72 g/mol
LogP3.60
Rot. Bonds1

About 4-tert-butylcyclohexane-1-carbonyl chloride

4-tert-butylcyclohexane-1-carbonyl chloride (PubChem CID 2757269) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is 4-tert-butylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4-tert-butylcyclohexane-1-carbonyl chloride
PubChem CID2757269
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name4-tert-butylcyclohexane-1-carbonyl chloride
SMILESCC(C)(C)C1CCC(C(=O)Cl)CC1
InChIInChI=1S/C11H19ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3
InChIKeyQPKSDZYQGFDJIU-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclohexane-1-carbonyl chloride?
The IUPAC name of 4-tert-butylcyclohexane-1-carbonyl chloride (CID 2757269) is 4-tert-butylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4-tert-butylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 4-tert-butylcyclohexane-1-carbonyl chloride is CC(C)(C)C1CCC(C(=O)Cl)CC1.
What is the InChIKey of 4-tert-butylcyclohexane-1-carbonyl chloride?
The InChIKey is QPKSDZYQGFDJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-tert-butylcyclohexane-1-carbonyl chloride?
4-tert-butylcyclohexane-1-carbonyl chloride has a molecular weight of 202.72 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 2757269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).