4-heptyl-2-hexyl-1,3-dioxole

C16H30O2 — CID 141013313

IUPAC4-heptyl-2-hexyl-1,3-dioxole
SMILESCCCCCCCC1=COC(CCCCCC)O1
InChIInChI=1S/C16H30O2/c1-3-5-7-9-10-12-15-14-17-16(18-15)13-11-8-6-4-2/h14,16H,3-13H2,1-2H3
InChIKeyMBODLLZJIVNZGR-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.53
Rot. Bonds11

About 4-heptyl-2-hexyl-1,3-dioxole

4-heptyl-2-hexyl-1,3-dioxole (PubChem CID 141013313) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 4-heptyl-2-hexyl-1,3-dioxole.

Molecular Properties

Compound Name4-heptyl-2-hexyl-1,3-dioxole
PubChem CID141013313
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name4-heptyl-2-hexyl-1,3-dioxole
SMILESCCCCCCCC1=COC(CCCCCC)O1
InChIInChI=1S/C16H30O2/c1-3-5-7-9-10-12-15-14-17-16(18-15)13-11-8-6-4-2/h14,16H,3-13H2,1-2H3
InChIKeyMBODLLZJIVNZGR-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-heptyl-2-hexyl-1,3-dioxole 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 4-heptyl-2-hexyl-1,3-dioxole?
The IUPAC name of 4-heptyl-2-hexyl-1,3-dioxole (CID 141013313) is 4-heptyl-2-hexyl-1,3-dioxole.
What is the SMILES notation for 4-heptyl-2-hexyl-1,3-dioxole?
The canonical SMILES for 4-heptyl-2-hexyl-1,3-dioxole is CCCCCCCC1=COC(CCCCCC)O1.
What is the InChIKey of 4-heptyl-2-hexyl-1,3-dioxole?
The InChIKey is MBODLLZJIVNZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-5-7-9-10-12-15-14-17-16(18-15)13-11-8-6-4-2/h14,16H,3-13H2,1-2H3.
What are the key properties of 4-heptyl-2-hexyl-1,3-dioxole?
4-heptyl-2-hexyl-1,3-dioxole has a molecular weight of 254.41 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-hexyl-1,3-dioxole is sourced from PubChem (CID 141013313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).