2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone

C12H21ClO — CID 146049034

IUPAC2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone
SMILESCC1(C)CC(C(=O)CCl)CC(C)(C)C1
InChIInChI=1S/C12H21ClO/c1-11(2)5-9(10(14)7-13)6-12(3,4)8-11/h9H,5-8H2,1-4H3
InChIKeyXUKJOSYMMNWLMQ-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.65
Rot. Bonds2

About 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone

2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone (PubChem CID 146049034) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone
PubChem CID146049034
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone
SMILESCC1(C)CC(C(=O)CCl)CC(C)(C)C1
InChIInChI=1S/C12H21ClO/c1-11(2)5-9(10(14)7-13)6-12(3,4)8-11/h9H,5-8H2,1-4H3
InChIKeyXUKJOSYMMNWLMQ-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone?
The IUPAC name of 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone (CID 146049034) is 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone?
The canonical SMILES for 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone is CC1(C)CC(C(=O)CCl)CC(C)(C)C1.
What is the InChIKey of 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone?
The InChIKey is XUKJOSYMMNWLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-11(2)5-9(10(14)7-13)6-12(3,4)8-11/h9H,5-8H2,1-4H3.
What are the key properties of 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone?
2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone has a molecular weight of 216.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,3,5,5-tetramethylcyclohexyl)ethanone is sourced from PubChem (CID 146049034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).