(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one

C11H17ClO — CID 158141437

IUPAC(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)[C@](C)(Cl)[C@@H](C)C1
InChIInChI=1S/C11H17ClO/c1-7(2)9-5-8(3)11(4,12)10(13)6-9/h8-9H,1,5-6H2,2-4H3/t8-,9-,11+/m0/s1
InChIKeyGGRZCWGPQTUULD-ATZCPNFKSA-N
MW200.71 g/mol
LogP3.18
Rot. Bonds1

About (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one

(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 158141437) has the molecular formula C11H17ClO and a molecular weight of 200.71 g/mol. Its IUPAC name is (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID158141437
Molecular FormulaC11H17ClO
Molecular Weight200.71 g/mol
Exact Mass200.10
IUPAC Name(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)[C@](C)(Cl)[C@@H](C)C1
InChIInChI=1S/C11H17ClO/c1-7(2)9-5-8(3)11(4,12)10(13)6-9/h8-9H,1,5-6H2,2-4H3/t8-,9-,11+/m0/s1
InChIKeyGGRZCWGPQTUULD-ATZCPNFKSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 158141437) is (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CC(=O)[C@](C)(Cl)[C@@H](C)C1.
What is the InChIKey of (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is GGRZCWGPQTUULD-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H17ClO/c1-7(2)9-5-8(3)11(4,12)10(13)6-9/h8-9H,1,5-6H2,2-4H3/t8-,9-,11+/m0/s1.
What are the key properties of (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 200.71 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 158141437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).