1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid

C11H14O4 — CID 121006565

IUPAC1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCOC(=O)CC1(C(=O)O)C=CCC=C1C
InChIInChI=1S/C11H14O4/c1-8-5-3-4-6-11(8,10(13)14)7-9(12)15-2/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyJXLMCXCSEXUVCN-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.53
Rot. Bonds3

About 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid

1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 121006565) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID121006565
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCOC(=O)CC1(C(=O)O)C=CCC=C1C
InChIInChI=1S/C11H14O4/c1-8-5-3-4-6-11(8,10(13)14)7-9(12)15-2/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyJXLMCXCSEXUVCN-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-3-methylbutan-1-one
CID 67497901
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CID 59620516
methyl 2-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]acetate
CID 122697753
2-(2-methoxy-2-oxoethyl)oxirane-2-carboxylic acid
CID 74432253
1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 71369913
methyl 2-(1-methyl-4-oxocyclopent-2-en-1-yl)acetate
CID 13163800
ethane;methyl 2-[1-(4-methylphenyl)cyclopropyl]acetate
CID 144672012
methyl 2-(2-acetyl-1-methylcyclopent-2-en-1-yl)acetate
CID 101166725
methyl 2-(1-hydroxycyclobutyl)acetate
CID 59069629
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 2-[1-(benzhydrylideneamino)cyclopropyl]acetate
CID 14340053
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid (CID 121006565) is 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid is COC(=O)CC1(C(=O)O)C=CCC=C1C.
What is the InChIKey of 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is JXLMCXCSEXUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-8-5-3-4-6-11(8,10(13)14)7-9(12)15-2/h4-6H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid?
1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-oxoethyl)-2-methylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 121006565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).