5-(1-hydroxyheptyl)furan-2-carboxylic acid

C12H18O4 — CID 12718415

IUPAC5-(1-hydroxyheptyl)furan-2-carboxylic acid
SMILESCCCCCCC(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H18O4/c1-2-3-4-5-6-9(13)10-7-8-11(16-10)12(14)15/h7-9,13H,2-6H2,1H3,(H,14,15)
InChIKeyIOZHRZTUURYEQJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.98
Rot. Bonds7

About 5-(1-hydroxyheptyl)furan-2-carboxylic acid

5-(1-hydroxyheptyl)furan-2-carboxylic acid (PubChem CID 12718415) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-(1-hydroxyheptyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-hydroxyheptyl)furan-2-carboxylic acid
PubChem CID12718415
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-(1-hydroxyheptyl)furan-2-carboxylic acid
SMILESCCCCCCC(O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H18O4/c1-2-3-4-5-6-9(13)10-7-8-11(16-10)12(14)15/h7-9,13H,2-6H2,1H3,(H,14,15)
InChIKeyIOZHRZTUURYEQJ-UHFFFAOYSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Hydroxymethyl)furfural
CID 237332
5-Hydroxymethyl-2-furoic acid
CID 80642
5-(Tetradecyloxy)-2-furoic acid
CID 115175
2,5-Furandicarboxylic acid
CID 76720
Furoin
CID 11100
5-Methylfurfuryl alcohol
CID 520911
Furfuryl octanoate
CID 61985
Octyl 2-furoate
CID 62901
2,5-Furandimethanol
CID 74663
2-Furancarboxylic acid, 5-methyl-
CID 74710
5-Methyl-2-propionylfuran
CID 82757
2,5-Dimethyl furan-2,5-dicarboxylate
CID 303530

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyheptyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-hydroxyheptyl)furan-2-carboxylic acid (CID 12718415) is 5-(1-hydroxyheptyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-hydroxyheptyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-hydroxyheptyl)furan-2-carboxylic acid is CCCCCCC(O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(1-hydroxyheptyl)furan-2-carboxylic acid?
The InChIKey is IOZHRZTUURYEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-4-5-6-9(13)10-7-8-11(16-10)12(14)15/h7-9,13H,2-6H2,1H3,(H,14,15).
What are the key properties of 5-(1-hydroxyheptyl)furan-2-carboxylic acid?
5-(1-hydroxyheptyl)furan-2-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyheptyl)furan-2-carboxylic acid is sourced from PubChem (CID 12718415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).