2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid

C11H12O4 — CID 91197668

IUPAC2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C(C)C=CC=C1
InChIInChI=1S/C11H12O4/c1-7-5-3-4-6-8(11(14)15-2)9(7)10(12)13/h3-7H,1-2H3,(H,12,13)
InChIKeyPHDXDHWMNKQSCI-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.30
Rot. Bonds2

About 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid

2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 91197668) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID91197668
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C(C)C=CC=C1
InChIInChI=1S/C11H12O4/c1-7-5-3-4-6-8(11(14)15-2)9(7)10(12)13/h3-7H,1-2H3,(H,12,13)
InChIKeyPHDXDHWMNKQSCI-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxycarbonylcycloocta-1,3,5,7-tetraene-1-carboxylic acid
CID 151024963
dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate
CID 143220764
methyl (4R)-8-hydroxy-4-methylspiro[2.5]octa-5,7-diene-7-carboxylate
CID 54718104
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 70926384
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
(1R,2R,3S,4R,7S,8S,9R,10R)-6-methoxycarbonylpentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5-carboxylic acid
CID 98556535
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
CID 139245275
CID 139245275
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168646329

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid (CID 91197668) is 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid is COC(=O)C1=C(C(=O)O)C(C)C=CC=C1.
What is the InChIKey of 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is PHDXDHWMNKQSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-5-3-4-6-8(11(14)15-2)9(7)10(12)13/h3-7H,1-2H3,(H,12,13).
What are the key properties of 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 91197668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).