3,3-dimethyl-1-prop-2-enoxybutan-2-one

C9H16O2 — CID 62029480

IUPAC3,3-dimethyl-1-prop-2-enoxybutan-2-one
SMILESC=CCOCC(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-11-7-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyTYSFNBQQSJDUGU-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds4

About 3,3-dimethyl-1-prop-2-enoxybutan-2-one

3,3-dimethyl-1-prop-2-enoxybutan-2-one (PubChem CID 62029480) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3,3-dimethyl-1-prop-2-enoxybutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-prop-2-enoxybutan-2-one
PubChem CID62029480
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3,3-dimethyl-1-prop-2-enoxybutan-2-one
SMILESC=CCOCC(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-11-7-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyTYSFNBQQSJDUGU-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-prop-2-enoxybutan-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 3,3-dimethyl-1-prop-2-enoxybutan-2-one?
The IUPAC name of 3,3-dimethyl-1-prop-2-enoxybutan-2-one (CID 62029480) is 3,3-dimethyl-1-prop-2-enoxybutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-prop-2-enoxybutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-prop-2-enoxybutan-2-one is C=CCOCC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-prop-2-enoxybutan-2-one?
The InChIKey is TYSFNBQQSJDUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-11-7-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 3,3-dimethyl-1-prop-2-enoxybutan-2-one?
3,3-dimethyl-1-prop-2-enoxybutan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-prop-2-enoxybutan-2-one is sourced from PubChem (CID 62029480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).