2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid

C21H38O3 — CID 175074753

IUPAC2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid
SMILESCCCCC1=C(CCCC)C(CCCC)C(CCCC)(C(=O)O)O1
InChIInChI=1S/C21H38O3/c1-5-9-13-17-18(14-10-6-2)21(20(22)23,16-12-8-4)24-19(17)15-11-7-3/h18H,5-16H2,1-4H3,(H,22,23)
InChIKeyFGRQBIKIDRJDPD-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.47
Rot. Bonds13

About 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid

2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid (PubChem CID 175074753) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid
PubChem CID175074753
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid
SMILESCCCCC1=C(CCCC)C(CCCC)C(CCCC)(C(=O)O)O1
InChIInChI=1S/C21H38O3/c1-5-9-13-17-18(14-10-6-2)21(20(22)23,16-12-8-4)24-19(17)15-11-7-3/h18H,5-16H2,1-4H3,(H,22,23)
InChIKeyFGRQBIKIDRJDPD-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid?
The IUPAC name of 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid (CID 175074753) is 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid?
The canonical SMILES for 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid is CCCCC1=C(CCCC)C(CCCC)C(CCCC)(C(=O)O)O1.
What is the InChIKey of 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid?
The InChIKey is FGRQBIKIDRJDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-5-9-13-17-18(14-10-6-2)21(20(22)23,16-12-8-4)24-19(17)15-11-7-3/h18H,5-16H2,1-4H3,(H,22,23).
What are the key properties of 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid?
2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid has a molecular weight of 338.53 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid is sourced from PubChem (CID 175074753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).