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

C10H15ClO4 — CID 118664336

IUPAC5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(C)(Cl)C1(OC)OC
InChIInChI=1S/C10H15ClO4/c1-9(11)6-7(12)5-8(13-2)10(9,14-3)15-4/h5H,6H2,1-4H3
InChIKeyHIHJHNHVSDFBCW-UHFFFAOYSA-N
MW234.68 g/mol
LogP1.48
Rot. Bonds3

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

5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one (PubChem CID 118664336) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
PubChem CID118664336
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(C)(Cl)C1(OC)OC
InChIInChI=1S/C10H15ClO4/c1-9(11)6-7(12)5-8(13-2)10(9,14-3)15-4/h5H,6H2,1-4H3
InChIKeyHIHJHNHVSDFBCW-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one (CID 118664336) is 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one is COC1=CC(=O)CC(C)(Cl)C1(OC)OC.
What is the InChIKey of 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is HIHJHNHVSDFBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-9(11)6-7(12)5-8(13-2)10(9,14-3)15-4/h5H,6H2,1-4H3.
What are the key properties of 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one?
5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 234.68 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 118664336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).