3-tetradecan-5-yloxyfuran-2-carboxylic acid

C19H32O4 — CID 21218489

IUPAC3-tetradecan-5-yloxyfuran-2-carboxylic acid
SMILESCCCCCCCCCC(CCCC)Oc1ccoc1C(=O)O
InChIInChI=1S/C19H32O4/c1-3-5-7-8-9-10-11-13-16(12-6-4-2)23-17-14-15-22-18(17)19(20)21/h14-16H,3-13H2,1-2H3,(H,20,21)
InChIKeyCYUHAGGOLRGXNO-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.06
Rot. Bonds14

About 3-tetradecan-5-yloxyfuran-2-carboxylic acid

3-tetradecan-5-yloxyfuran-2-carboxylic acid (PubChem CID 21218489) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-tetradecan-5-yloxyfuran-2-carboxylic acid.

Molecular Properties

Compound Name3-tetradecan-5-yloxyfuran-2-carboxylic acid
PubChem CID21218489
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name3-tetradecan-5-yloxyfuran-2-carboxylic acid
SMILESCCCCCCCCCC(CCCC)Oc1ccoc1C(=O)O
InChIInChI=1S/C19H32O4/c1-3-5-7-8-9-10-11-13-16(12-6-4-2)23-17-14-15-22-18(17)19(20)21/h14-16H,3-13H2,1-2H3,(H,20,21)
InChIKeyCYUHAGGOLRGXNO-UHFFFAOYSA-N
XLogP6.06
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.06
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-tetradecan-5-yloxybenzoic acid
CID 54162173
3-octan-3-ylfuran-2-carboxylic acid
CID 175418427
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
furan-2,3-dicarboxylic acid;octane-1,1-diamine
CID 175955754
furan-2,3-dicarboxylic acid;2-octyldodecan-1-ol
CID 175572575
3-(heptoxymethyl)furan-2-carboxylic acid
CID 43153152
3-(pentylsulfanylmethyl)furan-2-carboxylic acid
CID 107746142
tetracosan-8-yloxybenzene
CID 154135377
3-(2-fluorophenoxy)nonanoic acid
CID 141243279
tridecan-5-yl 4-bromobenzoate
CID 603242
3-butoxy-4-oxopyran-2-carboxylic acid
CID 87065598
undecan-6-yloxybenzene
CID 130316504

Frequently Asked Questions

What is the IUPAC name of 3-tetradecan-5-yloxyfuran-2-carboxylic acid?
The IUPAC name of 3-tetradecan-5-yloxyfuran-2-carboxylic acid (CID 21218489) is 3-tetradecan-5-yloxyfuran-2-carboxylic acid.
What is the SMILES notation for 3-tetradecan-5-yloxyfuran-2-carboxylic acid?
The canonical SMILES for 3-tetradecan-5-yloxyfuran-2-carboxylic acid is CCCCCCCCCC(CCCC)Oc1ccoc1C(=O)O.
What is the InChIKey of 3-tetradecan-5-yloxyfuran-2-carboxylic acid?
The InChIKey is CYUHAGGOLRGXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-5-7-8-9-10-11-13-16(12-6-4-2)23-17-14-15-22-18(17)19(20)21/h14-16H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 3-tetradecan-5-yloxyfuran-2-carboxylic acid?
3-tetradecan-5-yloxyfuran-2-carboxylic acid has a molecular weight of 324.46 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecan-5-yloxyfuran-2-carboxylic acid is sourced from PubChem (CID 21218489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).