2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one

C14H24O2 — CID 15685031

IUPAC2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one
SMILESCCCCCCC1=C(C)CC(=O)OC1CC
InChIInChI=1S/C14H24O2/c1-4-6-7-8-9-12-11(3)10-14(15)16-13(12)5-2/h13H,4-10H2,1-3H3
InChIKeyFRHAEQJDTNVPAT-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.00
Rot. Bonds6

About 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one

2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one (PubChem CID 15685031) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one
PubChem CID15685031
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one
SMILESCCCCCCC1=C(C)CC(=O)OC1CC
InChIInChI=1S/C14H24O2/c1-4-6-7-8-9-12-11(3)10-14(15)16-13(12)5-2/h13H,4-10H2,1-3H3
InChIKeyFRHAEQJDTNVPAT-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-ethyloxolane-2,4-dione
CID 143055068
6-undecyloxane-2,5-dione
CID 70399836
4-dodecyloxetan-2-one
CID 90110174
2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
CID 70336436
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
4-methyl-5-propyl-3H-furan-2-one
CID 139957122
(5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate
CID 21465750
(5-ethyl-2-methyl-4-oxofuran-3-yl) decanoate
CID 21465716
(4R)-4-ethyloxetan-2-one
CID 14325240
1,2-diheptylcyclopropene
CID 557048
(4R)-4-nonoxyoxetan-2-one
CID 175477617
(5S)-5,6-dimethyloxane-2,4-dione;pentane
CID 170769466

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one?
The IUPAC name of 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one (CID 15685031) is 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one.
What is the SMILES notation for 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one?
The canonical SMILES for 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one is CCCCCCC1=C(C)CC(=O)OC1CC.
What is the InChIKey of 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one?
The InChIKey is FRHAEQJDTNVPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-6-7-8-9-12-11(3)10-14(15)16-13(12)5-2/h13H,4-10H2,1-3H3.
What are the key properties of 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one?
2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one has a molecular weight of 224.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 15685031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).