1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid

C13H18O5 — CID 142641476

IUPAC1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)C=CC=CC1OC(C)C
InChIInChI=1S/C13H18O5/c1-4-17-12(16)13(11(14)15)8-6-5-7-10(13)18-9(2)3/h5-10H,4H2,1-3H3,(H,14,15)
InChIKeyJPRCEJXTBZJIIK-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.54
Rot. Bonds5

About 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid

1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 142641476) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID142641476
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)C=CC=CC1OC(C)C
InChIInChI=1S/C13H18O5/c1-4-17-12(16)13(11(14)15)8-6-5-7-10(13)18-9(2)3/h5-10H,4H2,1-3H3,(H,14,15)
InChIKeyJPRCEJXTBZJIIK-UHFFFAOYSA-N
XLogP1.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-11-methyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651160
(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141100596
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate
CID 134931067
2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid
CID 135014644
1-Methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
CID 12865896
Methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate
CID 21335776
(E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid
CID 22242044
Ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 23047229
1,4-Bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 23514208
2-Methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid
CID 57003412

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid (CID 142641476) is 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid is CCOC(=O)C1(C(=O)O)C=CC=CC1OC(C)C.
What is the InChIKey of 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JPRCEJXTBZJIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-17-12(16)13(11(14)15)8-6-5-7-10(13)18-9(2)3/h5-10H,4H2,1-3H3,(H,14,15).
What are the key properties of 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid?
1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-6-propan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 142641476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).