(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one

C10H14O2 — CID 162990243

IUPAC(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one
SMILESC=C(C)/C=C/[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m0/s1
InChIKeyVOJBXZDIFIJUKD-HYNBTVFTSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds2

About (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one

(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one (PubChem CID 162990243) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one
PubChem CID162990243
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one
SMILESC=C(C)/C=C/[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m0/s1
InChIKeyVOJBXZDIFIJUKD-HYNBTVFTSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-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,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one?
The IUPAC name of (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one (CID 162990243) is (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one?
The canonical SMILES for (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one is C=C(C)/C=C/[C@@H]1C[C@H](C)C(=O)O1.
What is the InChIKey of (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one?
The InChIKey is VOJBXZDIFIJUKD-HYNBTVFTSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m0/s1.
What are the key properties of (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one?
(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one is sourced from PubChem (CID 162990243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).