2-heptadecyloxirene

C19H36O — CID 91445376

IUPAC2-heptadecyloxirene
SMILESCCCCCCCCCCCCCCCCCC1=CO1
InChIInChI=1S/C19H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20-19/h18H,2-17H2,1H3
InChIKeyJTJPKJSGZURVDV-UHFFFAOYSA-N
MW280.50 g/mol
LogP7.12
Rot. Bonds16

About 2-heptadecyloxirene

2-heptadecyloxirene (PubChem CID 91445376) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is 2-heptadecyloxirene.

Molecular Properties

Compound Name2-heptadecyloxirene
PubChem CID91445376
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name2-heptadecyloxirene
SMILESCCCCCCCCCCCCCCCCCC1=CO1
InChIInChI=1S/C19H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20-19/h18H,2-17H2,1H3
InChIKeyJTJPKJSGZURVDV-UHFFFAOYSA-N
XLogP7.12
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-4H-1,4-oxazine
CID 173176596
2,5-diheptylthiophene
CID 607114
5-heptyl-2-sulfanyl-3H-oxathiazol-2-ium
CID 172731661
triacontane
CID 12535
dictane
CID 19848341
1-butyl-4-nonylbenzene
CID 59545302
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
dohexacontane
CID 522644
CID 161246447
CID 161246447
henoctacontane
CID 22086342

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyloxirene?
The IUPAC name of 2-heptadecyloxirene (CID 91445376) is 2-heptadecyloxirene.
What is the SMILES notation for 2-heptadecyloxirene?
The canonical SMILES for 2-heptadecyloxirene is CCCCCCCCCCCCCCCCCC1=CO1.
What is the InChIKey of 2-heptadecyloxirene?
The InChIKey is JTJPKJSGZURVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20-19/h18H,2-17H2,1H3.
What are the key properties of 2-heptadecyloxirene?
2-heptadecyloxirene has a molecular weight of 280.50 g/mol, XLogP of 7.12, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyloxirene is sourced from PubChem (CID 91445376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).