6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid

C12H16O4 — CID 22348401

IUPAC6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)COC(=O)C1C=CC=CC1C(=O)O
InChIInChI=1S/C12H16O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8-10H,7H2,1-2H3,(H,13,14)
InChIKeyXQYKYNYUXJSZIO-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.63
Rot. Bonds4

About 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid

6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 22348401) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID22348401
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)COC(=O)C1C=CC=CC1C(=O)O
InChIInChI=1S/C12H16O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8-10H,7H2,1-2H3,(H,13,14)
InChIKeyXQYKYNYUXJSZIO-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-methylpropyl) cyclohexa-3,5-diene-1,2-dicarboxylate
CID 22348399
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124822405
6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 69044895
2-methylpropyl cyclopropanecarboxylate
CID 549520
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
acetic acid;2-methylpropyl carbonochloridate
CID 90713933
6-(dimethylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 121283248
tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 141320189
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
dichloromethane;2-methylpropyl acetate
CID 174845885

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 22348401) is 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid is CC(C)COC(=O)C1C=CC=CC1C(=O)O.
What is the InChIKey of 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XQYKYNYUXJSZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8-10H,7H2,1-2H3,(H,13,14).
What are the key properties of 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropoxycarbonyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 22348401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).