2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid

C15H20O4 — CID 19378608

IUPAC2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid
SMILESO=C(CC(CC1CCCCC1)C(=O)O)c1ccco1
InChIInChI=1S/C15H20O4/c16-13(14-7-4-8-19-14)10-12(15(17)18)9-11-5-2-1-3-6-11/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,17,18)
InChIKeyHECWWKHDDZNWTR-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.52
Rot. Bonds6

About 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid

2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid (PubChem CID 19378608) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid
PubChem CID19378608
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid
SMILESO=C(CC(CC1CCCCC1)C(=O)O)c1ccco1
InChIInChI=1S/C15H20O4/c16-13(14-7-4-8-19-14)10-12(15(17)18)9-11-5-2-1-3-6-11/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,17,18)
InChIKeyHECWWKHDDZNWTR-UHFFFAOYSA-N
XLogP3.52
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 161449495
2-(cyclopentylmethylsulfinyl)-1-(furan-2-yl)ethanone
CID 64639589
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 19378612
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
N-[4-[(2-cyclohexylacetyl)amino]phenyl]furan-2-carboxamide
CID 30783674
1-(furan-2-yl)-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 94201565
2-(4-aminopiperidin-1-yl)-1-(furan-2-yl)ethanone
CID 62031487
N-[(2R)-2-(cyclopentylmethyl)-3-[2-(furan-2-carbonyl)diazinan-1-yl]-3-oxopropyl]-N-methylformamide
CID 58659729
cyclohexylmethyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 51491143
1-cyclopropyl-3-(furan-2-yl)propane-1,3-dione
CID 43138918

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid (CID 19378608) is 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid is O=C(CC(CC1CCCCC1)C(=O)O)c1ccco1.
What is the InChIKey of 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid?
The InChIKey is HECWWKHDDZNWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c16-13(14-7-4-8-19-14)10-12(15(17)18)9-11-5-2-1-3-6-11/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,17,18).
What are the key properties of 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid?
2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-4-(furan-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 19378608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).