7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one

C10H16O3 — CID 174496680

IUPAC7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one
SMILESC=C1COCC(C)(C)CCOC1=O
InChIInChI=1S/C10H16O3/c1-8-6-12-7-10(2,3)4-5-13-9(8)11/h1,4-7H2,2-3H3
InChIKeyBHCRCVYUPFXVQD-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds

About 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one

7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one (PubChem CID 174496680) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one
PubChem CID174496680
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one
SMILESC=C1COCC(C)(C)CCOC1=O
InChIInChI=1S/C10H16O3/c1-8-6-12-7-10(2,3)4-5-13-9(8)11/h1,4-7H2,2-3H3
InChIKeyBHCRCVYUPFXVQD-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one?
The IUPAC name of 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one (CID 174496680) is 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one.
What is the SMILES notation for 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one?
The canonical SMILES for 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one is C=C1COCC(C)(C)CCOC1=O.
What is the InChIKey of 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one?
The InChIKey is BHCRCVYUPFXVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8-6-12-7-10(2,3)4-5-13-9(8)11/h1,4-7H2,2-3H3.
What are the key properties of 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one?
7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-methylidene-1,5-dioxonan-2-one is sourced from PubChem (CID 174496680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).