4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one

C12H18O3 — CID 118664324

IUPAC4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1C(=O)C=CC(OC)(OC)C1C
InChIInChI=1S/C12H18O3/c1-5-6-10-9(2)12(14-3,15-4)8-7-11(10)13/h5,7-10H,1,6H2,2-4H3
InChIKeyRLDLSNYUBUTPRO-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds4

About 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one

4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 118664324) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID118664324
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1C(=O)C=CC(OC)(OC)C1C
InChIInChI=1S/C12H18O3/c1-5-6-10-9(2)12(14-3,15-4)8-7-11(10)13/h5,7-10H,1,6H2,2-4H3
InChIKeyRLDLSNYUBUTPRO-UHFFFAOYSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one (CID 118664324) is 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one is C=CCC1C(=O)C=CC(OC)(OC)C1C.
What is the InChIKey of 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is RLDLSNYUBUTPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-10-9(2)12(14-3,15-4)8-7-11(10)13/h5,7-10H,1,6H2,2-4H3.
What are the key properties of 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one?
4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-5-methyl-6-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 118664324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).