4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one

C11H18O3 — CID 554374

IUPAC4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one
SMILESCOC(OC)C1(C)CCC(=O)C=C1C
InChIInChI=1S/C11H18O3/c1-8-7-9(12)5-6-11(8,2)10(13-3)14-4/h7,10H,5-6H2,1-4H3
InChIKeySIUNSMKAYVNGKB-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds3

About 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one

4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one (PubChem CID 554374) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one
PubChem CID554374
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one
SMILESCOC(OC)C1(C)CCC(=O)C=C1C
InChIInChI=1S/C11H18O3/c1-8-7-9(12)5-6-11(8,2)10(13-3)14-4/h7,10H,5-6H2,1-4H3
InChIKeySIUNSMKAYVNGKB-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
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 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one (CID 554374) is 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one is COC(OC)C1(C)CCC(=O)C=C1C.
What is the InChIKey of 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one?
The InChIKey is SIUNSMKAYVNGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-7-9(12)5-6-11(8,2)10(13-3)14-4/h7,10H,5-6H2,1-4H3.
What are the key properties of 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one?
4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-3,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 554374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).