1-(2-methylfuran-3-yl)tridecan-1-one

C18H30O2 — CID 104789237

IUPAC1-(2-methylfuran-3-yl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1ccoc1C
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-18(19)17-14-15-20-16(17)2/h14-15H,3-13H2,1-2H3
InChIKeyZVMDYNHPXWGSEW-UHFFFAOYSA-N
MW278.44 g/mol
LogP6.08
Rot. Bonds12

About 1-(2-methylfuran-3-yl)tridecan-1-one

1-(2-methylfuran-3-yl)tridecan-1-one (PubChem CID 104789237) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-(2-methylfuran-3-yl)tridecan-1-one.

Molecular Properties

Compound Name1-(2-methylfuran-3-yl)tridecan-1-one
PubChem CID104789237
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-(2-methylfuran-3-yl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1ccoc1C
InChIInChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-18(19)17-14-15-20-16(17)2/h14-15H,3-13H2,1-2H3
InChIKeyZVMDYNHPXWGSEW-UHFFFAOYSA-N
XLogP6.08
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 56.08
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-(2-bromofuran-3-yl)decan-1-one
CID 106856594
1-(3-methylfuran-2-yl)decan-1-one
CID 104799396
1-(2-methylfuran-3-yl)pent-4-yn-1-one
CID 104789266
2-iodo-1-(2-methylfuran-3-yl)ethanone
CID 89341465
2-bromo-1-(2-methylfuran-3-yl)ethanone
CID 75360830
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(furan-2-yl)undecan-1-one
CID 15721327
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylfuran-3-yl)tridecan-1-one?
The IUPAC name of 1-(2-methylfuran-3-yl)tridecan-1-one (CID 104789237) is 1-(2-methylfuran-3-yl)tridecan-1-one.
What is the SMILES notation for 1-(2-methylfuran-3-yl)tridecan-1-one?
The canonical SMILES for 1-(2-methylfuran-3-yl)tridecan-1-one is CCCCCCCCCCCCC(=O)c1ccoc1C.
What is the InChIKey of 1-(2-methylfuran-3-yl)tridecan-1-one?
The InChIKey is ZVMDYNHPXWGSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-18(19)17-14-15-20-16(17)2/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-(2-methylfuran-3-yl)tridecan-1-one?
1-(2-methylfuran-3-yl)tridecan-1-one has a molecular weight of 278.44 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylfuran-3-yl)tridecan-1-one is sourced from PubChem (CID 104789237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).