5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one

C10H16O3 — CID 12827101

IUPAC5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
SMILESCOC(OC)C1CC=C(C)C(=O)C1
InChIInChI=1S/C10H16O3/c1-7-4-5-8(6-9(7)11)10(12-2)13-3/h4,8,10H,5-6H2,1-3H3
InChIKeyAPSYVGIRVKDAGX-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds3

About 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one

5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one (PubChem CID 12827101) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
PubChem CID12827101
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
SMILESCOC(OC)C1CC=C(C)C(=O)C1
InChIInChI=1S/C10H16O3/c1-7-4-5-8(6-9(7)11)10(12-2)13-3/h4,8,10H,5-6H2,1-3H3
InChIKeyAPSYVGIRVKDAGX-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.53
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 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one (CID 12827101) is 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one is COC(OC)C1CC=C(C)C(=O)C1.
What is the InChIKey of 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is APSYVGIRVKDAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-4-5-8(6-9(7)11)10(12-2)13-3/h4,8,10H,5-6H2,1-3H3.
What are the key properties of 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one?
5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 12827101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).