(3S)-3-methyl-3-prop-2-enyloxan-2-one

C9H14O2 — CID 121263050

IUPAC(3S)-3-methyl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@]1(C)CCCOC1=O
InChIInChI=1S/C9H14O2/c1-3-5-9(2)6-4-7-11-8(9)10/h3H,1,4-7H2,2H3/t9-/m1/s1
InChIKeyRRPGVACBRALNKN-SECBINFHSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds2

About (3S)-3-methyl-3-prop-2-enyloxan-2-one

(3S)-3-methyl-3-prop-2-enyloxan-2-one (PubChem CID 121263050) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3S)-3-methyl-3-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-prop-2-enyloxan-2-one
PubChem CID121263050
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3S)-3-methyl-3-prop-2-enyloxan-2-one
SMILESC=CC[C@]1(C)CCCOC1=O
InChIInChI=1S/C9H14O2/c1-3-5-9(2)6-4-7-11-8(9)10/h3H,1,4-7H2,2H3/t9-/m1/s1
InChIKeyRRPGVACBRALNKN-SECBINFHSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3-methyl-3-prop-2-enyloxan-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 (3S)-3-methyl-3-prop-2-enyloxan-2-one?
The IUPAC name of (3S)-3-methyl-3-prop-2-enyloxan-2-one (CID 121263050) is (3S)-3-methyl-3-prop-2-enyloxan-2-one.
What is the SMILES notation for (3S)-3-methyl-3-prop-2-enyloxan-2-one?
The canonical SMILES for (3S)-3-methyl-3-prop-2-enyloxan-2-one is C=CC[C@]1(C)CCCOC1=O.
What is the InChIKey of (3S)-3-methyl-3-prop-2-enyloxan-2-one?
The InChIKey is RRPGVACBRALNKN-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-9(2)6-4-7-11-8(9)10/h3H,1,4-7H2,2H3/t9-/m1/s1.
What are the key properties of (3S)-3-methyl-3-prop-2-enyloxan-2-one?
(3S)-3-methyl-3-prop-2-enyloxan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-prop-2-enyloxan-2-one is sourced from PubChem (CID 121263050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).