2,4,6-tritert-butylcyclohexane-1-carbonyl chloride

C19H35ClO — CID 12772267

IUPAC2,4,6-tritert-butylcyclohexane-1-carbonyl chloride
SMILESCC(C)(C)C1CC(C(C)(C)C)C(C(=O)Cl)C(C(C)(C)C)C1
InChIInChI=1S/C19H35ClO/c1-17(2,3)12-10-13(18(4,5)6)15(16(20)21)14(11-12)19(7,8)9/h12-15H,10-11H2,1-9H3
InChIKeyKYNKWFUYPSHGTC-UHFFFAOYSA-N
MW314.94 g/mol
LogP6.15
Rot. Bonds1

About 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride

2,4,6-tritert-butylcyclohexane-1-carbonyl chloride (PubChem CID 12772267) has the molecular formula C19H35ClO and a molecular weight of 314.94 g/mol. Its IUPAC name is 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name2,4,6-tritert-butylcyclohexane-1-carbonyl chloride
PubChem CID12772267
Molecular FormulaC19H35ClO
Molecular Weight314.94 g/mol
Exact Mass314.24
IUPAC Name2,4,6-tritert-butylcyclohexane-1-carbonyl chloride
SMILESCC(C)(C)C1CC(C(C)(C)C)C(C(=O)Cl)C(C(C)(C)C)C1
InChIInChI=1S/C19H35ClO/c1-17(2,3)12-10-13(18(4,5)6)15(16(20)21)14(11-12)19(7,8)9/h12-15H,10-11H2,1-9H3
InChIKeyKYNKWFUYPSHGTC-UHFFFAOYSA-N
XLogP6.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.94
LogP ≤ 56.15
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 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride?
The IUPAC name of 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride (CID 12772267) is 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride is CC(C)(C)C1CC(C(C)(C)C)C(C(=O)Cl)C(C(C)(C)C)C1.
What is the InChIKey of 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride?
The InChIKey is KYNKWFUYPSHGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35ClO/c1-17(2,3)12-10-13(18(4,5)6)15(16(20)21)14(11-12)19(7,8)9/h12-15H,10-11H2,1-9H3.
What are the key properties of 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride?
2,4,6-tritert-butylcyclohexane-1-carbonyl chloride has a molecular weight of 314.94 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 12772267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).