6-ethoxycarbonylazulene-2-carboxylic acid

C14H12O4 — CID 90906304

IUPAC6-ethoxycarbonylazulene-2-carboxylic acid
SMILESCCOC(=O)c1ccc2cc(C(=O)O)cc-2cc1
InChIInChI=1S/C14H12O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-8H,2H2,1H3,(H,15,16)
InChIKeyQAMSDVVCYRKBMH-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.67
Rot. Bonds3

About 6-ethoxycarbonylazulene-2-carboxylic acid

6-ethoxycarbonylazulene-2-carboxylic acid (PubChem CID 90906304) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 6-ethoxycarbonylazulene-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonylazulene-2-carboxylic acid
PubChem CID90906304
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name6-ethoxycarbonylazulene-2-carboxylic acid
SMILESCCOC(=O)c1ccc2cc(C(=O)O)cc-2cc1
InChIInChI=1S/C14H12O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-8H,2H2,1H3,(H,15,16)
InChIKeyQAMSDVVCYRKBMH-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-azulen-2-ylbenzoate
CID 122206706
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-(methylamino)azulene-6-carboxylate
CID 102001514
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonylazulene-2-carboxylic acid?
The IUPAC name of 6-ethoxycarbonylazulene-2-carboxylic acid (CID 90906304) is 6-ethoxycarbonylazulene-2-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonylazulene-2-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonylazulene-2-carboxylic acid is CCOC(=O)c1ccc2cc(C(=O)O)cc-2cc1.
What is the InChIKey of 6-ethoxycarbonylazulene-2-carboxylic acid?
The InChIKey is QAMSDVVCYRKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of 6-ethoxycarbonylazulene-2-carboxylic acid?
6-ethoxycarbonylazulene-2-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonylazulene-2-carboxylic acid is sourced from PubChem (CID 90906304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).