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

C18H34O2 — CID 87656072

IUPAC8-(3-octyloxiran-2-yl)octanal
SMILESCCCCCCCCC1OC1CCCCCCCC=O
InChIInChI=1S/C18H34O2/c1-2-3-4-5-8-11-14-17-18(20-17)15-12-9-6-7-10-13-16-19/h16-18H,2-15H2,1H3
InChIKeyXTIPMBAQXHKUAH-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.43
Rot. Bonds15

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

8-(3-octyloxiran-2-yl)octanal (PubChem CID 87656072) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 8-(3-octyloxiran-2-yl)octanal.

Molecular Properties

Compound Name8-(3-octyloxiran-2-yl)octanal
PubChem CID87656072
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name8-(3-octyloxiran-2-yl)octanal
SMILESCCCCCCCCC1OC1CCCCCCCC=O
InChIInChI=1S/C18H34O2/c1-2-3-4-5-8-11-14-17-18(20-17)15-12-9-6-7-10-13-16-19/h16-18H,2-15H2,1H3
InChIKeyXTIPMBAQXHKUAH-UHFFFAOYSA-N
XLogP5.43
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.43
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

(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
decanal;decane
CID 157361056
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
ruthenium;tridecanal
CID 175429355
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956

Frequently Asked Questions

What is the IUPAC name of 8-(3-octyloxiran-2-yl)octanal?
The IUPAC name of 8-(3-octyloxiran-2-yl)octanal (CID 87656072) is 8-(3-octyloxiran-2-yl)octanal.
What is the SMILES notation for 8-(3-octyloxiran-2-yl)octanal?
The canonical SMILES for 8-(3-octyloxiran-2-yl)octanal is CCCCCCCCC1OC1CCCCCCCC=O.
What is the InChIKey of 8-(3-octyloxiran-2-yl)octanal?
The InChIKey is XTIPMBAQXHKUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-8-11-14-17-18(20-17)15-12-9-6-7-10-13-16-19/h16-18H,2-15H2,1H3.
What are the key properties of 8-(3-octyloxiran-2-yl)octanal?
8-(3-octyloxiran-2-yl)octanal has a molecular weight of 282.47 g/mol, XLogP of 5.43, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-octyloxiran-2-yl)octanal is sourced from PubChem (CID 87656072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).