2-butyl-3H-furan-2-carboxylic acid

C9H14O3 — CID 70502273

IUPAC2-butyl-3H-furan-2-carboxylic acid
SMILESCCCCC1(C(=O)O)CC=CO1
InChIInChI=1S/C9H14O3/c1-2-3-5-9(8(10)11)6-4-7-12-9/h4,7H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyNQTLOKKUVZCPGG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.93
Rot. Bonds4

About 2-butyl-3H-furan-2-carboxylic acid

2-butyl-3H-furan-2-carboxylic acid (PubChem CID 70502273) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-butyl-3H-furan-2-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3H-furan-2-carboxylic acid
PubChem CID70502273
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-butyl-3H-furan-2-carboxylic acid
SMILESCCCCC1(C(=O)O)CC=CO1
InChIInChI=1S/C9H14O3/c1-2-3-5-9(8(10)11)6-4-7-12-9/h4,7H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyNQTLOKKUVZCPGG-UHFFFAOYSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(Z)-hexadec-7-enyl]oxetane-2-carboxylic acid
CID 69411917
3-butyldioxirane-3-carboxylic acid
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(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid
CID 146562587
methyl 2-butyloxirane-2-carboxylate
CID 18471262
(1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid
CID 146562606
3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate
CID 175302912
2-hexyloxirane-2-carboxylate
CID 18406129
(3R)-3-propyl-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 15203100
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
carbonic acid;bis(hexane)
CID 173367789
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3H-furan-2-carboxylic acid?
The IUPAC name of 2-butyl-3H-furan-2-carboxylic acid (CID 70502273) is 2-butyl-3H-furan-2-carboxylic acid.
What is the SMILES notation for 2-butyl-3H-furan-2-carboxylic acid?
The canonical SMILES for 2-butyl-3H-furan-2-carboxylic acid is CCCCC1(C(=O)O)CC=CO1.
What is the InChIKey of 2-butyl-3H-furan-2-carboxylic acid?
The InChIKey is NQTLOKKUVZCPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-5-9(8(10)11)6-4-7-12-9/h4,7H,2-3,5-6H2,1H3,(H,10,11).
What are the key properties of 2-butyl-3H-furan-2-carboxylic acid?
2-butyl-3H-furan-2-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3H-furan-2-carboxylic acid is sourced from PubChem (CID 70502273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).