2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one

C16H19ClO2 — CID 15532425

IUPAC2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one
SMILESCc1cccc(COC2=C(Cl)C(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H19ClO2/c1-11-5-4-6-12(7-11)10-19-14-9-16(2,3)8-13(18)15(14)17/h4-7H,8-10H2,1-3H3
InChIKeyLMTVWSCTWVUFBE-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.35
Rot. Bonds3

About 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one

2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one (PubChem CID 15532425) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one
PubChem CID15532425
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one
SMILESCc1cccc(COC2=C(Cl)C(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H19ClO2/c1-11-5-4-6-12(7-11)10-19-14-9-16(2,3)8-13(18)15(14)17/h4-7H,8-10H2,1-3H3
InChIKeyLMTVWSCTWVUFBE-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one?
The IUPAC name of 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one (CID 15532425) is 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one.
What is the SMILES notation for 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one?
The canonical SMILES for 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one is Cc1cccc(COC2=C(Cl)C(=O)CC(C)(C)C2)c1.
What is the InChIKey of 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one?
The InChIKey is LMTVWSCTWVUFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-11-5-4-6-12(7-11)10-19-14-9-16(2,3)8-13(18)15(14)17/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one?
2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one has a molecular weight of 278.78 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one is sourced from PubChem (CID 15532425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).