2-(5-methylhexyl)-3-propyloxirane

C12H24O — CID 54246942

IUPAC2-(5-methylhexyl)-3-propyloxirane
SMILESCCCC1OC1CCCCC(C)C
InChIInChI=1S/C12H24O/c1-4-7-11-12(13-11)9-6-5-8-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyQTXSZDJOVRXRAT-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.77
Rot. Bonds7

About 2-(5-methylhexyl)-3-propyloxirane

2-(5-methylhexyl)-3-propyloxirane (PubChem CID 54246942) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2-(5-methylhexyl)-3-propyloxirane.

Molecular Properties

Compound Name2-(5-methylhexyl)-3-propyloxirane
PubChem CID54246942
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2-(5-methylhexyl)-3-propyloxirane
SMILESCCCC1OC1CCCCC(C)C
InChIInChI=1S/C12H24O/c1-4-7-11-12(13-11)9-6-5-8-10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyQTXSZDJOVRXRAT-UHFFFAOYSA-N
XLogP3.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)-3-propyloxirane?
The IUPAC name of 2-(5-methylhexyl)-3-propyloxirane (CID 54246942) is 2-(5-methylhexyl)-3-propyloxirane.
What is the SMILES notation for 2-(5-methylhexyl)-3-propyloxirane?
The canonical SMILES for 2-(5-methylhexyl)-3-propyloxirane is CCCC1OC1CCCCC(C)C.
What is the InChIKey of 2-(5-methylhexyl)-3-propyloxirane?
The InChIKey is QTXSZDJOVRXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-4-7-11-12(13-11)9-6-5-8-10(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-(5-methylhexyl)-3-propyloxirane?
2-(5-methylhexyl)-3-propyloxirane has a molecular weight of 184.32 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)-3-propyloxirane is sourced from PubChem (CID 54246942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).