5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid

C9H14O3 — CID 134975635

IUPAC5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid
SMILESCC(C)(C)C1C=CC(C(=O)O)O1
InChIInChI=1S/C9H14O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-7H,1-3H3,(H,10,11)
InChIKeySMHNTQWPEGCZGD-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.44
Rot. Bonds1

About 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid

5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid (PubChem CID 134975635) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid
PubChem CID134975635
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid
SMILESCC(C)(C)C1C=CC(C(=O)O)O1
InChIInChI=1S/C9H14O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-7H,1-3H3,(H,10,11)
InChIKeySMHNTQWPEGCZGD-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dihydro-2-furancarboxylic acid
CID 12200717
5-Methyl-2,5-dihydrofuran-2-carboxylic acid
CID 12634720
ethyl (2S,5S)-5-tert-butyl-2,5-dimethylfuran-2-carboxylate
CID 21630658
2,2-Dimethylphenoxyacetic acid
CID 67854668
4-Chloro-2-methyl-2-methyl-phenoxyacetic acid
CID 70465583
trans-5-Methyl-2,5-dihydro-2-furoic acid
CID 96005265
5-methyl-2H-furan-5-carboxylic acid
CID 12200718
methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10631818
ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
CID 11148552
5-Ethyl-2,5-dihydrofuran-2-carboxylic acid
CID 12634721
(E)-2-methoxynon-3-enoic acid
CID 102146864
(E)-2-prop-2-enoxynon-3-enoic acid
CID 102146865

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid (CID 134975635) is 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid is CC(C)(C)C1C=CC(C(=O)O)O1.
What is the InChIKey of 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid?
The InChIKey is SMHNTQWPEGCZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-7H,1-3H3,(H,10,11).
What are the key properties of 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid?
5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,5-dihydrofuran-2-carboxylic acid is sourced from PubChem (CID 134975635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).