2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid

C13H12O4 — CID 10059805

IUPAC2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid
SMILESCC(C)c1cccc2oc(=O)c(C(=O)O)c-2c1
InChIInChI=1S/C13H12O4/c1-7(2)8-4-3-5-10-9(6-8)11(12(14)15)13(16)17-10/h3-7H,1-2H3,(H,14,15)
InChIKeyVPBNXEVGMMMEFY-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.57
Rot. Bonds2

About 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid

2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid (PubChem CID 10059805) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid
PubChem CID10059805
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid
SMILESCC(C)c1cccc2oc(=O)c(C(=O)O)c-2c1
InChIInChI=1S/C13H12O4/c1-7(2)8-4-3-5-10-9(6-8)11(12(14)15)13(16)17-10/h3-7H,1-2H3,(H,14,15)
InChIKeyVPBNXEVGMMMEFY-UHFFFAOYSA-N
XLogP2.57
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one
CID 10081616
(5Z)-4-methyl-5-(3-methylbut-2-enylidene)-2-oxofuran-3-carboxylic acid
CID 168279802
Ethyl 2-oxo-2H-cyclohepta[b]furan-3-carboxylate
CID 589812
Dadiixpqssqfmz-uhfffaoysa-
CID 10421521
5-Isopropyl-3-(methoxycarbonyl)-2H-cyclohepta(b)furan-2-one
CID 10060462
Ethyl 8-acetoxy-1,2-dihydro-2-oxo-1-oxaazulene-3-carboxylate
CID 616446
2-Oxocyclohepta[b]furan-3-carboxylic acid
CID 10261911
Ethyl 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 10264575
(4Z,6Z,8E)-methyl 6-isopropyl-2-oxo-2H-cyclohepta[b]furan-3-carboxylate
CID 14515736
3-Acetyl-5-propan-2-ylcyclohepta[b]furan-2-one
CID 14545191
Ethyl 8-methoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 14830570
Ethyl 8-ethoxy-2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
CID 14830571

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid?
The IUPAC name of 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid (CID 10059805) is 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid.
What is the SMILES notation for 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid?
The canonical SMILES for 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid is CC(C)c1cccc2oc(=O)c(C(=O)O)c-2c1.
What is the InChIKey of 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid?
The InChIKey is VPBNXEVGMMMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-7(2)8-4-3-5-10-9(6-8)11(12(14)15)13(16)17-10/h3-7H,1-2H3,(H,14,15).
What are the key properties of 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid?
2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylic acid is sourced from PubChem (CID 10059805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).