(3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one

C11H19ClO — CID 57336736

IUPAC(3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCCCl
InChIInChI=1S/C11H19ClO/c1-11(2)6-5-10(13)8-9(11)4-3-7-12/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyHNBPZIKOQPQJJY-SECBINFHSA-N
MW202.72 g/mol
LogP3.40
Rot. Bonds3

About (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one

(3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one (PubChem CID 57336736) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one
PubChem CID57336736
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name(3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCCCl
InChIInChI=1S/C11H19ClO/c1-11(2)6-5-10(13)8-9(11)4-3-7-12/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyHNBPZIKOQPQJJY-SECBINFHSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 53.40
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 (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one (CID 57336736) is (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)C[C@H]1CCCCl.
What is the InChIKey of (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one?
The InChIKey is HNBPZIKOQPQJJY-SECBINFHSA-N. The full InChI is InChI=1S/C11H19ClO/c1-11(2)6-5-10(13)8-9(11)4-3-7-12/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one?
(3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one has a molecular weight of 202.72 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloropropyl)-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 57336736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).