3-hexyl-2H-furan-5-one

C10H16O2 — CID 11030229

IUPAC3-hexyl-2H-furan-5-one
SMILESCCCCCCC1=CC(=O)OC1
InChIInChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-10(11)12-8-9/h7H,2-6,8H2,1H3
InChIKeyMJBYVMMKQGPEOD-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds5

About 3-hexyl-2H-furan-5-one

3-hexyl-2H-furan-5-one (PubChem CID 11030229) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-hexyl-2H-furan-5-one.

Molecular Properties

Compound Name3-hexyl-2H-furan-5-one
PubChem CID11030229
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-hexyl-2H-furan-5-one
SMILESCCCCCCC1=CC(=O)OC1
InChIInChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-10(11)12-8-9/h7H,2-6,8H2,1H3
InChIKeyMJBYVMMKQGPEOD-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Hexyl 2-hexenoate, (2E)-
CID 6435861
Butyl 2-decenoate
CID 5463906
5-hexylfuran-2(5H)-one
CID 102833
Oxacyclohexadecenone
CID 12410118
Alpha,beta-acariolide
CID 11041080
Caprylyl Eicosenoate
CID 76962468
Sinodor
CID 89382
5-Octyl-2(5H)-furanone
CID 86623
10-Methylundec-2-en-4-olide
CID 21778197
3-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one
CID 10090584
Dihydrobovolide, (+-)-
CID 13192443
Ethyl 2-methyl-2-nonenoate
CID 5466549

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2H-furan-5-one?
The IUPAC name of 3-hexyl-2H-furan-5-one (CID 11030229) is 3-hexyl-2H-furan-5-one.
What is the SMILES notation for 3-hexyl-2H-furan-5-one?
The canonical SMILES for 3-hexyl-2H-furan-5-one is CCCCCCC1=CC(=O)OC1.
What is the InChIKey of 3-hexyl-2H-furan-5-one?
The InChIKey is MJBYVMMKQGPEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-10(11)12-8-9/h7H,2-6,8H2,1H3.
What are the key properties of 3-hexyl-2H-furan-5-one?
3-hexyl-2H-furan-5-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2H-furan-5-one is sourced from PubChem (CID 11030229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).