6-butyl-2-hexyl-2,3-dihydropyran-4-one

C15H26O2 — CID 86057082

IUPAC6-butyl-2-hexyl-2,3-dihydropyran-4-one
SMILESCCCCCCC1CC(=O)C=C(CCCC)O1
InChIInChI=1S/C15H26O2/c1-3-5-7-8-10-15-12-13(16)11-14(17-15)9-6-4-2/h11,15H,3-10,12H2,1-2H3
InChIKeyKMGGHKLMEKXEDV-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.39
Rot. Bonds8

About 6-butyl-2-hexyl-2,3-dihydropyran-4-one

6-butyl-2-hexyl-2,3-dihydropyran-4-one (PubChem CID 86057082) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 6-butyl-2-hexyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name6-butyl-2-hexyl-2,3-dihydropyran-4-one
PubChem CID86057082
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name6-butyl-2-hexyl-2,3-dihydropyran-4-one
SMILESCCCCCCC1CC(=O)C=C(CCCC)O1
InChIInChI=1S/C15H26O2/c1-3-5-7-8-10-15-12-13(16)11-14(17-15)9-6-4-2/h11,15H,3-10,12H2,1-2H3
InChIKeyKMGGHKLMEKXEDV-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
4-dodecyloxetan-2-one
CID 90110174
(2S)-2-heptyl-2,3-dihydropyran-4-one
CID 57164485
(2R)-4-methyl-2-pentyl-2,3-dihydropyran-6-one
CID 129405234
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
3-methylidene-5-pentyloxolan-2-one
CID 10583238
4-hexyl-6-methylidene-1,3-dioxan-2-one
CID 89424996
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
2,6-dipentyl-2,3-dihydrothiopyran-4-one
CID 67053236
5-octyloxolan-2-one
CID 16821

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-hexyl-2,3-dihydropyran-4-one?
The IUPAC name of 6-butyl-2-hexyl-2,3-dihydropyran-4-one (CID 86057082) is 6-butyl-2-hexyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 6-butyl-2-hexyl-2,3-dihydropyran-4-one?
The canonical SMILES for 6-butyl-2-hexyl-2,3-dihydropyran-4-one is CCCCCCC1CC(=O)C=C(CCCC)O1.
What is the InChIKey of 6-butyl-2-hexyl-2,3-dihydropyran-4-one?
The InChIKey is KMGGHKLMEKXEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-3-5-7-8-10-15-12-13(16)11-14(17-15)9-6-4-2/h11,15H,3-10,12H2,1-2H3.
What are the key properties of 6-butyl-2-hexyl-2,3-dihydropyran-4-one?
6-butyl-2-hexyl-2,3-dihydropyran-4-one has a molecular weight of 238.37 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-hexyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 86057082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).