3-(3-pentyloxiran-2-ylidene)propanal

C10H16O2 — CID 54446169

IUPAC3-(3-pentyloxiran-2-ylidene)propanal
SMILESCCCCCC1OC1=CCC=O
InChIInChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h7-9H,2-6H2,1H3
InChIKeyWRRKUTDVHHEQIV-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds6

About 3-(3-pentyloxiran-2-ylidene)propanal

3-(3-pentyloxiran-2-ylidene)propanal (PubChem CID 54446169) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3-pentyloxiran-2-ylidene)propanal.

Molecular Properties

Compound Name3-(3-pentyloxiran-2-ylidene)propanal
PubChem CID54446169
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(3-pentyloxiran-2-ylidene)propanal
SMILESCCCCCC1OC1=CCC=O
InChIInChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h7-9H,2-6H2,1H3
InChIKeyWRRKUTDVHHEQIV-UHFFFAOYSA-N
XLogP2.44
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
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

3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
hexanal;titanium
CID 87066655
7-[(3Z)-3-[[(3Z)-3-[[(3Z)-3-propylideneoxiran-2-yl]methylidene]oxiran-2-yl]methylidene]oxiran-2-yl]heptanoic acid
CID 139962532
4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
CID 174828507
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263
3-butyloxiran-2-one
CID 18762090
hexanal;pentanal;propanedial
CID 157364967
8-(3-octyloxiran-2-yl)octanal
CID 87656072
2-hexyloxetan-3-one
CID 174264263
(E,11E)-11-(3-pentyloxiran-2-ylidene)undec-9-enoate
CID 157010128
[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
CID 89308269
2-undecyl-2H-chromene-3-carbaldehyde
CID 18185237

Frequently Asked Questions

What is the IUPAC name of 3-(3-pentyloxiran-2-ylidene)propanal?
The IUPAC name of 3-(3-pentyloxiran-2-ylidene)propanal (CID 54446169) is 3-(3-pentyloxiran-2-ylidene)propanal.
What is the SMILES notation for 3-(3-pentyloxiran-2-ylidene)propanal?
The canonical SMILES for 3-(3-pentyloxiran-2-ylidene)propanal is CCCCCC1OC1=CCC=O.
What is the InChIKey of 3-(3-pentyloxiran-2-ylidene)propanal?
The InChIKey is WRRKUTDVHHEQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h7-9H,2-6H2,1H3.
What are the key properties of 3-(3-pentyloxiran-2-ylidene)propanal?
3-(3-pentyloxiran-2-ylidene)propanal has a molecular weight of 168.24 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pentyloxiran-2-ylidene)propanal is sourced from PubChem (CID 54446169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).