2-(2-butylheptyl)-1,3-dioxole

C14H26O2 — CID 141121489

IUPAC2-(2-butylheptyl)-1,3-dioxole
SMILESCCCCCC(CCCC)CC1OC=CO1
InChIInChI=1S/C14H26O2/c1-3-5-7-9-13(8-6-4-2)12-14-15-10-11-16-14/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyMDPSOZAFXFITSW-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.61
Rot. Bonds9

About 2-(2-butylheptyl)-1,3-dioxole

2-(2-butylheptyl)-1,3-dioxole (PubChem CID 141121489) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-(2-butylheptyl)-1,3-dioxole.

Molecular Properties

Compound Name2-(2-butylheptyl)-1,3-dioxole
PubChem CID141121489
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-(2-butylheptyl)-1,3-dioxole
SMILESCCCCCC(CCCC)CC1OC=CO1
InChIInChI=1S/C14H26O2/c1-3-5-7-9-13(8-6-4-2)12-14-15-10-11-16-14/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyMDPSOZAFXFITSW-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butylheptyl)-1,3-dioxole?
The IUPAC name of 2-(2-butylheptyl)-1,3-dioxole (CID 141121489) is 2-(2-butylheptyl)-1,3-dioxole.
What is the SMILES notation for 2-(2-butylheptyl)-1,3-dioxole?
The canonical SMILES for 2-(2-butylheptyl)-1,3-dioxole is CCCCCC(CCCC)CC1OC=CO1.
What is the InChIKey of 2-(2-butylheptyl)-1,3-dioxole?
The InChIKey is MDPSOZAFXFITSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-9-13(8-6-4-2)12-14-15-10-11-16-14/h10-11,13-14H,3-9,12H2,1-2H3.
What are the key properties of 2-(2-butylheptyl)-1,3-dioxole?
2-(2-butylheptyl)-1,3-dioxole has a molecular weight of 226.36 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylheptyl)-1,3-dioxole is sourced from PubChem (CID 141121489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).