1-(3-pentyloxiran-2-yl)undecan-3-one

C18H34O2 — CID 88800789

IUPAC1-(3-pentyloxiran-2-yl)undecan-3-one
SMILESCCCCCCCCC(=O)CCC1OC1CCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-8-9-11-12-16(19)14-15-18-17(20-18)13-10-6-4-2/h17-18H,3-15H2,1-2H3
InChIKeyJYHXLCLOOKEANX-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.43
Rot. Bonds14

About 1-(3-pentyloxiran-2-yl)undecan-3-one

1-(3-pentyloxiran-2-yl)undecan-3-one (PubChem CID 88800789) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-(3-pentyloxiran-2-yl)undecan-3-one.

Molecular Properties

Compound Name1-(3-pentyloxiran-2-yl)undecan-3-one
PubChem CID88800789
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name1-(3-pentyloxiran-2-yl)undecan-3-one
SMILESCCCCCCCCC(=O)CCC1OC1CCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-8-9-11-12-16(19)14-15-18-17(20-18)13-10-6-4-2/h17-18H,3-15H2,1-2H3
InChIKeyJYHXLCLOOKEANX-UHFFFAOYSA-N
XLogP5.43
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-heptyl-3-octyloxirane
CID 57269313
N,N-dimethyl-8-(3-octyloxiran-2-yl)octanamide
CID 19889031
1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione
CID 123302466
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777
2-butyl-3-undecyloxirane
CID 88518775
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 1-(3-pentyloxiran-2-yl)undecan-3-one?
The IUPAC name of 1-(3-pentyloxiran-2-yl)undecan-3-one (CID 88800789) is 1-(3-pentyloxiran-2-yl)undecan-3-one.
What is the SMILES notation for 1-(3-pentyloxiran-2-yl)undecan-3-one?
The canonical SMILES for 1-(3-pentyloxiran-2-yl)undecan-3-one is CCCCCCCCC(=O)CCC1OC1CCCCC.
What is the InChIKey of 1-(3-pentyloxiran-2-yl)undecan-3-one?
The InChIKey is JYHXLCLOOKEANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-5-7-8-9-11-12-16(19)14-15-18-17(20-18)13-10-6-4-2/h17-18H,3-15H2,1-2H3.
What are the key properties of 1-(3-pentyloxiran-2-yl)undecan-3-one?
1-(3-pentyloxiran-2-yl)undecan-3-one has a molecular weight of 282.47 g/mol, XLogP of 5.43, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentyloxiran-2-yl)undecan-3-one is sourced from PubChem (CID 88800789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).