2-(5-heptyl-3-oxofuran-2-yl)acetic acid

C13H20O4 — CID 86240267

IUPAC2-(5-heptyl-3-oxofuran-2-yl)acetic acid
SMILESCCCCCCCC1=CC(=O)C(CC(=O)O)O1
InChIInChI=1S/C13H20O4/c1-2-3-4-5-6-7-10-8-11(14)12(17-10)9-13(15)16/h8,12H,2-7,9H2,1H3,(H,15,16)
InChIKeyFUOXBMKFZVIENV-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.67
Rot. Bonds8

About 2-(5-heptyl-3-oxofuran-2-yl)acetic acid

2-(5-heptyl-3-oxofuran-2-yl)acetic acid (PubChem CID 86240267) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(5-heptyl-3-oxofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-heptyl-3-oxofuran-2-yl)acetic acid
PubChem CID86240267
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-(5-heptyl-3-oxofuran-2-yl)acetic acid
SMILESCCCCCCCC1=CC(=O)C(CC(=O)O)O1
InChIInChI=1S/C13H20O4/c1-2-3-4-5-6-7-10-8-11(14)12(17-10)9-13(15)16/h8,12H,2-7,9H2,1H3,(H,15,16)
InChIKeyFUOXBMKFZVIENV-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid
CID 636601
5-butyl-2-(2-hydroxyethyl)furan-3-one
CID 54671487
3-butyl-6-pentyl-2,3-dihydropyran-4-one
CID 10561126
2-heptadecyloxirene
CID 91445376
6-butyl-2-hexyl-2,3-dihydropyran-4-one
CID 86057082
5-hydroxy-5-methyl-4-octylfuran-2-one
CID 15233113
2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid
CID 151015112
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
2-octylbicyclo[2.2.1]hepta-1,3,5-triene-7-carboxylic acid
CID 141400071
decane;propanoic acid
CID 158826686
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
9-(oxiren-2-yl)nonanoic acid
CID 141359702

Frequently Asked Questions

What is the IUPAC name of 2-(5-heptyl-3-oxofuran-2-yl)acetic acid?
The IUPAC name of 2-(5-heptyl-3-oxofuran-2-yl)acetic acid (CID 86240267) is 2-(5-heptyl-3-oxofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(5-heptyl-3-oxofuran-2-yl)acetic acid?
The canonical SMILES for 2-(5-heptyl-3-oxofuran-2-yl)acetic acid is CCCCCCCC1=CC(=O)C(CC(=O)O)O1.
What is the InChIKey of 2-(5-heptyl-3-oxofuran-2-yl)acetic acid?
The InChIKey is FUOXBMKFZVIENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-3-4-5-6-7-10-8-11(14)12(17-10)9-13(15)16/h8,12H,2-7,9H2,1H3,(H,15,16).
What are the key properties of 2-(5-heptyl-3-oxofuran-2-yl)acetic acid?
2-(5-heptyl-3-oxofuran-2-yl)acetic acid has a molecular weight of 240.30 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptyl-3-oxofuran-2-yl)acetic acid is sourced from PubChem (CID 86240267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).