3-octan-3-ylfuran-2-carboxylic acid

C13H20O3 — CID 175418427

IUPAC3-octan-3-ylfuran-2-carboxylic acid
SMILESCCCCCC(CC)c1ccoc1C(=O)O
InChIInChI=1S/C13H20O3/c1-3-5-6-7-10(4-2)11-8-9-16-12(11)13(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyRZGZIGAAQKLFHN-UHFFFAOYSA-N
MW224.30 g/mol
LogP4.05
Rot. Bonds7

About 3-octan-3-ylfuran-2-carboxylic acid

3-octan-3-ylfuran-2-carboxylic acid (PubChem CID 175418427) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-octan-3-ylfuran-2-carboxylic acid.

Molecular Properties

Compound Name3-octan-3-ylfuran-2-carboxylic acid
PubChem CID175418427
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-octan-3-ylfuran-2-carboxylic acid
SMILESCCCCCC(CC)c1ccoc1C(=O)O
InChIInChI=1S/C13H20O3/c1-3-5-6-7-10(4-2)11-8-9-16-12(11)13(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyRZGZIGAAQKLFHN-UHFFFAOYSA-N
XLogP4.05
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

furan-2,3-dicarboxylic acid;octane-1,1-diamine
CID 175955754
3-tetradecan-5-yloxyfuran-2-carboxylic acid
CID 21218489
furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol
CID 175572575
3-ethyl-2-octan-3-ylfuran
CID 174501717
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
3-(pentylsulfanylmethyl)furan-2-carboxylic acid
CID 107746142
3-(heptoxymethyl)furan-2-carboxylic acid
CID 43153152
3-[(hexylamino)methyl]furan-2-carboxylic acid
CID 103251780
octan-3-ylbenzene
CID 519547
4-nitro-2-octan-3-ylbenzoic acid
CID 154956712
1-decan-3-yl-2-methylbenzene
CID 152506171

Frequently Asked Questions

What is the IUPAC name of 3-octan-3-ylfuran-2-carboxylic acid?
The IUPAC name of 3-octan-3-ylfuran-2-carboxylic acid (CID 175418427) is 3-octan-3-ylfuran-2-carboxylic acid.
What is the SMILES notation for 3-octan-3-ylfuran-2-carboxylic acid?
The canonical SMILES for 3-octan-3-ylfuran-2-carboxylic acid is CCCCCC(CC)c1ccoc1C(=O)O.
What is the InChIKey of 3-octan-3-ylfuran-2-carboxylic acid?
The InChIKey is RZGZIGAAQKLFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-6-7-10(4-2)11-8-9-16-12(11)13(14)15/h8-10H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-octan-3-ylfuran-2-carboxylic acid?
3-octan-3-ylfuran-2-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-3-ylfuran-2-carboxylic acid is sourced from PubChem (CID 175418427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).