2-heptyl-4-methyl-1,3-dioxolane

C11H22O2 — CID 560109

IUPAC2-heptyl-4-methyl-1,3-dioxolane
SMILESCCCCCCCC1OCC(C)O1
InChIInChI=1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3
InChIKeyPTJICCHLTNPHDB-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.11
Rot. Bonds6

About 2-heptyl-4-methyl-1,3-dioxolane

2-heptyl-4-methyl-1,3-dioxolane (PubChem CID 560109) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 2-heptyl-4-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-heptyl-4-methyl-1,3-dioxolane
PubChem CID560109
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name2-heptyl-4-methyl-1,3-dioxolane
SMILESCCCCCCCC1OCC(C)O1
InChIInChI=1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3
InChIKeyPTJICCHLTNPHDB-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptyl-4-methyl-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-heptyl-4-methyl-1,3-dioxolane?
The IUPAC name of 2-heptyl-4-methyl-1,3-dioxolane (CID 560109) is 2-heptyl-4-methyl-1,3-dioxolane.
What is the SMILES notation for 2-heptyl-4-methyl-1,3-dioxolane?
The canonical SMILES for 2-heptyl-4-methyl-1,3-dioxolane is CCCCCCCC1OCC(C)O1.
What is the InChIKey of 2-heptyl-4-methyl-1,3-dioxolane?
The InChIKey is PTJICCHLTNPHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-heptyl-4-methyl-1,3-dioxolane?
2-heptyl-4-methyl-1,3-dioxolane has a molecular weight of 186.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methyl-1,3-dioxolane is sourced from PubChem (CID 560109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).