3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one

C9H13ClO3 — CID 118674615

IUPAC3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1(OC)C(Cl)=CC(=O)CC1C
InChIInChI=1S/C9H13ClO3/c1-6-4-7(11)5-8(10)9(6,12-2)13-3/h5-6H,4H2,1-3H3
InChIKeyXFAIVDPLMLKMKK-UHFFFAOYSA-N
MW204.65 g/mol
LogP1.71
Rot. Bonds2

About 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one

3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one (PubChem CID 118674615) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
PubChem CID118674615
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1(OC)C(Cl)=CC(=O)CC1C
InChIInChI=1S/C9H13ClO3/c1-6-4-7(11)5-8(10)9(6,12-2)13-3/h5-6H,4H2,1-3H3
InChIKeyXFAIVDPLMLKMKK-UHFFFAOYSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one (CID 118674615) is 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one is COC1(OC)C(Cl)=CC(=O)CC1C.
What is the InChIKey of 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is XFAIVDPLMLKMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-6-4-7(11)5-8(10)9(6,12-2)13-3/h5-6H,4H2,1-3H3.
What are the key properties of 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one?
3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 204.65 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 118674615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).