8-(3-hexyloxiran-2-yl)octanal

C16H30O2 — CID 23348458

IUPAC8-(3-hexyloxiran-2-yl)octanal
SMILESCCCCCCC1OC1CCCCCCCC=O
InChIInChI=1S/C16H30O2/c1-2-3-4-9-12-15-16(18-15)13-10-7-5-6-8-11-14-17/h14-16H,2-13H2,1H3
InChIKeyVRKKKTWLSKUMFV-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.65
Rot. Bonds13

About 8-(3-hexyloxiran-2-yl)octanal

8-(3-hexyloxiran-2-yl)octanal (PubChem CID 23348458) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 8-(3-hexyloxiran-2-yl)octanal.

Molecular Properties

Compound Name8-(3-hexyloxiran-2-yl)octanal
PubChem CID23348458
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name8-(3-hexyloxiran-2-yl)octanal
SMILESCCCCCCC1OC1CCCCCCCC=O
InChIInChI=1S/C16H30O2/c1-2-3-4-9-12-15-16(18-15)13-10-7-5-6-8-11-14-17/h14-16H,2-13H2,1H3
InChIKeyVRKKKTWLSKUMFV-UHFFFAOYSA-N
XLogP4.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butyl 9,10-epoxystearate
CID 7830
3-Heptyloxirane-2-carbaldehyde
CID 55253565
Oxiraneoctanoic acid, 3-octyl-, octyl ester
CID 7831
9,10-Epoxystearate
CID 19746553
Methyl cis-9,10-epoxystearate
CID 11001473
methyl 8-[(2R,3R)-3-octyloxiran-2-yl]octanoate
CID 6454051
2,3-Epoxydecanal
CID 71587390
Methyl 9,10-epoxyoctadecanoate
CID 543923
(9R,10S)-9,10-epoxyoctadecanoate
CID 25202651
cis-9,10-Epoxyoctadecanoate
CID 129626651
Methyl 8-(3-octyloxiran-2-yl)octanoate
CID 6451414
6,7-Epoxyoctadecanoic acid methyl ester
CID 537043

Frequently Asked Questions

What is the IUPAC name of 8-(3-hexyloxiran-2-yl)octanal?
The IUPAC name of 8-(3-hexyloxiran-2-yl)octanal (CID 23348458) is 8-(3-hexyloxiran-2-yl)octanal.
What is the SMILES notation for 8-(3-hexyloxiran-2-yl)octanal?
The canonical SMILES for 8-(3-hexyloxiran-2-yl)octanal is CCCCCCC1OC1CCCCCCCC=O.
What is the InChIKey of 8-(3-hexyloxiran-2-yl)octanal?
The InChIKey is VRKKKTWLSKUMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-2-3-4-9-12-15-16(18-15)13-10-7-5-6-8-11-14-17/h14-16H,2-13H2,1H3.
What are the key properties of 8-(3-hexyloxiran-2-yl)octanal?
8-(3-hexyloxiran-2-yl)octanal has a molecular weight of 254.41 g/mol, XLogP of 4.65, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hexyloxiran-2-yl)octanal is sourced from PubChem (CID 23348458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).