(3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane

C12H22O — CID 88972251

IUPAC(3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane
SMILESC=C1O[C@@H](C)C[C@H]1CCCCCC
InChIInChI=1S/C12H22O/c1-4-5-6-7-8-12-9-10(2)13-11(12)3/h10,12H,3-9H2,1-2H3/t10-,12+/m0/s1
InChIKeySVTXGEKPFMIRMU-CMPLNLGQSA-N
MW182.31 g/mol
LogP3.90
Rot. Bonds5

About (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane

(3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane (PubChem CID 88972251) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane.

Molecular Properties

Compound Name(3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane
PubChem CID88972251
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane
SMILESC=C1O[C@@H](C)C[C@H]1CCCCCC
InChIInChI=1S/C12H22O/c1-4-5-6-7-8-12-9-10(2)13-11(12)3/h10,12H,3-9H2,1-2H3/t10-,12+/m0/s1
InChIKeySVTXGEKPFMIRMU-CMPLNLGQSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane 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 (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane?
The IUPAC name of (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane (CID 88972251) is (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane.
What is the SMILES notation for (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane?
The canonical SMILES for (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane is C=C1O[C@@H](C)C[C@H]1CCCCCC.
What is the InChIKey of (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane?
The InChIKey is SVTXGEKPFMIRMU-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H22O/c1-4-5-6-7-8-12-9-10(2)13-11(12)3/h10,12H,3-9H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane?
(3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane has a molecular weight of 182.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-hexyl-5-methyl-2-methylideneoxolane is sourced from PubChem (CID 88972251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).