(4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one

C13H22O2 — CID 101251213

IUPAC(4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one
SMILESCCCCC/C=C\C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-11(2)10-13(14)15-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-/t11-,12+/m1/s1
InChIKeyLHLQGGXPUHSSSP-WZIXFXTNSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds6

About (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one

(4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one (PubChem CID 101251213) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one
PubChem CID101251213
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one
SMILESCCCCC/C=C\C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-11(2)10-13(14)15-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-/t11-,12+/m1/s1
InChIKeyLHLQGGXPUHSSSP-WZIXFXTNSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
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 (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]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 (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one?
The IUPAC name of (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one (CID 101251213) is (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one is CCCCC/C=C\C[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one?
The InChIKey is LHLQGGXPUHSSSP-WZIXFXTNSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-11(2)10-13(14)15-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-/t11-,12+/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one?
(4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one is sourced from PubChem (CID 101251213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).