2,6-ditert-butylcyclohexane-1-carbonyl chloride

C15H27ClO — CID 12772266

IUPAC2,6-ditert-butylcyclohexane-1-carbonyl chloride
SMILESCC(C)(C)C1CCCC(C(C)(C)C)C1C(=O)Cl
InChIInChI=1S/C15H27ClO/c1-14(2,3)10-8-7-9-11(15(4,5)6)12(10)13(16)17/h10-12H,7-9H2,1-6H3
InChIKeyCVZNDQYQSHWSAM-UHFFFAOYSA-N
MW258.83 g/mol
LogP4.88
Rot. Bonds1

About 2,6-ditert-butylcyclohexane-1-carbonyl chloride

2,6-ditert-butylcyclohexane-1-carbonyl chloride (PubChem CID 12772266) has the molecular formula C15H27ClO and a molecular weight of 258.83 g/mol. Its IUPAC name is 2,6-ditert-butylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name2,6-ditert-butylcyclohexane-1-carbonyl chloride
PubChem CID12772266
Molecular FormulaC15H27ClO
Molecular Weight258.83 g/mol
Exact Mass258.18
IUPAC Name2,6-ditert-butylcyclohexane-1-carbonyl chloride
SMILESCC(C)(C)C1CCCC(C(C)(C)C)C1C(=O)Cl
InChIInChI=1S/C15H27ClO/c1-14(2,3)10-8-7-9-11(15(4,5)6)12(10)13(16)17/h10-12H,7-9H2,1-6H3
InChIKeyCVZNDQYQSHWSAM-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.83
LogP ≤ 54.88
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 2,6-ditert-butylcyclohexane-1-carbonyl chloride?
The IUPAC name of 2,6-ditert-butylcyclohexane-1-carbonyl chloride (CID 12772266) is 2,6-ditert-butylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 2,6-ditert-butylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 2,6-ditert-butylcyclohexane-1-carbonyl chloride is CC(C)(C)C1CCCC(C(C)(C)C)C1C(=O)Cl.
What is the InChIKey of 2,6-ditert-butylcyclohexane-1-carbonyl chloride?
The InChIKey is CVZNDQYQSHWSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClO/c1-14(2,3)10-8-7-9-11(15(4,5)6)12(10)13(16)17/h10-12H,7-9H2,1-6H3.
What are the key properties of 2,6-ditert-butylcyclohexane-1-carbonyl chloride?
2,6-ditert-butylcyclohexane-1-carbonyl chloride has a molecular weight of 258.83 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 12772266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).