2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane

C12H22O2 — CID 13109412

IUPAC2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane
SMILESCCCC/C=C/CCC1(C)OCCO1
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-12(2)13-10-11-14-12/h6-7H,3-5,8-11H2,1-2H3/b7-6+
InChIKeyXKAHOUDICAIMDL-VOTSOKGWSA-N
MW198.31 g/mol
LogP3.28
Rot. Bonds6

About 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane

2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane (PubChem CID 13109412) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane
PubChem CID13109412
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane
SMILESCCCC/C=C/CCC1(C)OCCO1
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-12(2)13-10-11-14-12/h6-7H,3-5,8-11H2,1-2H3/b7-6+
InChIKeyXKAHOUDICAIMDL-VOTSOKGWSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.28
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 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane 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 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane?
The IUPAC name of 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane (CID 13109412) is 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane.
What is the SMILES notation for 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane?
The canonical SMILES for 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane is CCCC/C=C/CCC1(C)OCCO1.
What is the InChIKey of 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane?
The InChIKey is XKAHOUDICAIMDL-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-12(2)13-10-11-14-12/h6-7H,3-5,8-11H2,1-2H3/b7-6+.
What are the key properties of 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane?
2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane has a molecular weight of 198.31 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(E)-oct-3-enyl]-1,3-dioxolane is sourced from PubChem (CID 13109412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).