1-(5-methylfuran-3-yl)hexan-1-one

C11H16O2 — CID 114966950

IUPAC1-(5-methylfuran-3-yl)hexan-1-one
SMILESCCCCCC(=O)c1coc(C)c1
InChIInChI=1S/C11H16O2/c1-3-4-5-6-11(12)10-7-9(2)13-8-10/h7-8H,3-6H2,1-2H3
InChIKeyAKTYJFKBGSKWCX-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.35
Rot. Bonds5

About 1-(5-methylfuran-3-yl)hexan-1-one

1-(5-methylfuran-3-yl)hexan-1-one (PubChem CID 114966950) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(5-methylfuran-3-yl)hexan-1-one.

Molecular Properties

Compound Name1-(5-methylfuran-3-yl)hexan-1-one
PubChem CID114966950
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(5-methylfuran-3-yl)hexan-1-one
SMILESCCCCCC(=O)c1coc(C)c1
InChIInChI=1S/C11H16O2/c1-3-4-5-6-11(12)10-7-9(2)13-8-10/h7-8H,3-6H2,1-2H3
InChIKeyAKTYJFKBGSKWCX-UHFFFAOYSA-N
XLogP3.35
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.35
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

1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one
CID 114821180
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(4-amino-3,5-dimethylphenyl)octan-1-one
CID 59815155
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-3-yl)hexan-1-one?
The IUPAC name of 1-(5-methylfuran-3-yl)hexan-1-one (CID 114966950) is 1-(5-methylfuran-3-yl)hexan-1-one.
What is the SMILES notation for 1-(5-methylfuran-3-yl)hexan-1-one?
The canonical SMILES for 1-(5-methylfuran-3-yl)hexan-1-one is CCCCCC(=O)c1coc(C)c1.
What is the InChIKey of 1-(5-methylfuran-3-yl)hexan-1-one?
The InChIKey is AKTYJFKBGSKWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-6-11(12)10-7-9(2)13-8-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(5-methylfuran-3-yl)hexan-1-one?
1-(5-methylfuran-3-yl)hexan-1-one has a molecular weight of 180.25 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-3-yl)hexan-1-one is sourced from PubChem (CID 114966950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).