3-hexyl-5-prop-2-enyldioxolane

C12H22O2 — CID 155147312

IUPAC3-hexyl-5-prop-2-enyldioxolane
SMILESC=CCC1CC(CCCCCC)OO1
InChIInChI=1S/C12H22O2/c1-3-5-6-7-9-12-10-11(8-4-2)13-14-12/h4,11-12H,2-3,5-10H2,1H3
InChIKeyFNDMRQJQVHEQAH-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds7

About 3-hexyl-5-prop-2-enyldioxolane

3-hexyl-5-prop-2-enyldioxolane (PubChem CID 155147312) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-hexyl-5-prop-2-enyldioxolane.

Molecular Properties

Compound Name3-hexyl-5-prop-2-enyldioxolane
PubChem CID155147312
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-hexyl-5-prop-2-enyldioxolane
SMILESC=CCC1CC(CCCCCC)OO1
InChIInChI=1S/C12H22O2/c1-3-5-6-7-9-12-10-11(8-4-2)13-14-12/h4,11-12H,2-3,5-10H2,1H3
InChIKeyFNDMRQJQVHEQAH-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-prop-2-enyldioxolane?
The IUPAC name of 3-hexyl-5-prop-2-enyldioxolane (CID 155147312) is 3-hexyl-5-prop-2-enyldioxolane.
What is the SMILES notation for 3-hexyl-5-prop-2-enyldioxolane?
The canonical SMILES for 3-hexyl-5-prop-2-enyldioxolane is C=CCC1CC(CCCCCC)OO1.
What is the InChIKey of 3-hexyl-5-prop-2-enyldioxolane?
The InChIKey is FNDMRQJQVHEQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-6-7-9-12-10-11(8-4-2)13-14-12/h4,11-12H,2-3,5-10H2,1H3.
What are the key properties of 3-hexyl-5-prop-2-enyldioxolane?
3-hexyl-5-prop-2-enyldioxolane has a molecular weight of 198.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-prop-2-enyldioxolane is sourced from PubChem (CID 155147312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).