2-(5-methylhexyl)-3-octyloxirane

C17H34O — CID 549785

IUPAC2-(5-methylhexyl)-3-octyloxirane
SMILESCCCCCCCCC1OC1CCCCC(C)C
InChIInChI=1S/C17H34O/c1-4-5-6-7-8-9-13-16-17(18-16)14-11-10-12-15(2)3/h15-17H,4-14H2,1-3H3
InChIKeyQVIBKECDBFIZNV-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.72
Rot. Bonds12

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

2-(5-methylhexyl)-3-octyloxirane (PubChem CID 549785) has the molecular formula C17H34O and a molecular weight of 254.46 g/mol. Its IUPAC name is 2-(5-methylhexyl)-3-octyloxirane.

Molecular Properties

Compound Name2-(5-methylhexyl)-3-octyloxirane
PubChem CID549785
Molecular FormulaC17H34O
Molecular Weight254.46 g/mol
Exact Mass254.26
IUPAC Name2-(5-methylhexyl)-3-octyloxirane
SMILESCCCCCCCCC1OC1CCCCC(C)C
InChIInChI=1S/C17H34O/c1-4-5-6-7-8-9-13-16-17(18-16)14-11-10-12-15(2)3/h15-17H,4-14H2,1-3H3
InChIKeyQVIBKECDBFIZNV-UHFFFAOYSA-N
XLogP5.72
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.72
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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Related Compounds

CID 62850
CID 62850
CID 9883836
CID 9883836
CID 13603457
CID 13603457
CID 4621500
CID 4621500
CID 114873
CID 114873
CID 76333
CID 76333
CID 171384
CID 171384
CID 56936255
CID 56936255
CID 205983
CID 205983
CID 22878724
CID 22878724
CID 56936245
CID 56936245
CID 56936257
CID 56936257

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)-3-octyloxirane?
The IUPAC name of 2-(5-methylhexyl)-3-octyloxirane (CID 549785) is 2-(5-methylhexyl)-3-octyloxirane.
What is the SMILES notation for 2-(5-methylhexyl)-3-octyloxirane?
The canonical SMILES for 2-(5-methylhexyl)-3-octyloxirane is CCCCCCCCC1OC1CCCCC(C)C.
What is the InChIKey of 2-(5-methylhexyl)-3-octyloxirane?
The InChIKey is QVIBKECDBFIZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O/c1-4-5-6-7-8-9-13-16-17(18-16)14-11-10-12-15(2)3/h15-17H,4-14H2,1-3H3.
What are the key properties of 2-(5-methylhexyl)-3-octyloxirane?
2-(5-methylhexyl)-3-octyloxirane has a molecular weight of 254.46 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)-3-octyloxirane is sourced from PubChem (CID 549785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).