2-benzyl-2-hexyl-1,3-dioxole

C16H22O2 — CID 141318556

IUPAC2-benzyl-2-hexyl-1,3-dioxole
SMILESCCCCCCC1(Cc2ccccc2)OC=CO1
InChIInChI=1S/C16H22O2/c1-2-3-4-8-11-16(17-12-13-18-16)14-15-9-6-5-7-10-15/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3
InChIKeySQHYTZAMRMMNEB-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.41
Rot. Bonds7

About 2-benzyl-2-hexyl-1,3-dioxole

2-benzyl-2-hexyl-1,3-dioxole (PubChem CID 141318556) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-benzyl-2-hexyl-1,3-dioxole.

Molecular Properties

Compound Name2-benzyl-2-hexyl-1,3-dioxole
PubChem CID141318556
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-benzyl-2-hexyl-1,3-dioxole
SMILESCCCCCCC1(Cc2ccccc2)OC=CO1
InChIInChI=1S/C16H22O2/c1-2-3-4-8-11-16(17-12-13-18-16)14-15-9-6-5-7-10-15/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3
InChIKeySQHYTZAMRMMNEB-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzyl-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

Related Compounds

2-heptyl-2-octyl-1,3-dioxole
CID 141318565
2-benzyl-2-heptyl-4-methylideneoxetane
CID 102089331
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
3-benzyl-3-nonylazetidine
CID 79451822
(1-octylcyclohexyl)methylbenzene
CID 90738886
CID 67791041
CID 67791041
hexylbenzene;hydrogen peroxide
CID 90001206
dodecylbenzene;sulfane
CID 20560423

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-hexyl-1,3-dioxole?
The IUPAC name of 2-benzyl-2-hexyl-1,3-dioxole (CID 141318556) is 2-benzyl-2-hexyl-1,3-dioxole.
What is the SMILES notation for 2-benzyl-2-hexyl-1,3-dioxole?
The canonical SMILES for 2-benzyl-2-hexyl-1,3-dioxole is CCCCCCC1(Cc2ccccc2)OC=CO1.
What is the InChIKey of 2-benzyl-2-hexyl-1,3-dioxole?
The InChIKey is SQHYTZAMRMMNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-4-8-11-16(17-12-13-18-16)14-15-9-6-5-7-10-15/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3.
What are the key properties of 2-benzyl-2-hexyl-1,3-dioxole?
2-benzyl-2-hexyl-1,3-dioxole has a molecular weight of 246.35 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-hexyl-1,3-dioxole is sourced from PubChem (CID 141318556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).