1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate

C14H20O5 — CID 142641475

IUPAC1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC)C=CC=CC1OC(C)C
InChIInChI=1S/C14H20O5/c1-5-18-13(16)14(12(15)17-4)9-7-6-8-11(14)19-10(2)3/h6-11H,5H2,1-4H3
InChIKeyZNIMKLSCKRTAMJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.63
Rot. Bonds5

About 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate

1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate (PubChem CID 142641475) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate
PubChem CID142641475
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC)C=CC=CC1OC(C)C
InChIInChI=1S/C14H20O5/c1-5-18-13(16)14(12(15)17-4)9-7-6-8-11(14)19-10(2)3/h6-11H,5H2,1-4H3
InChIKeyZNIMKLSCKRTAMJ-UHFFFAOYSA-N
XLogP1.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 11391969
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
diethyl 4-methyl-6-oxo-2H-pyran-3,3-dicarboxylate
CID 25242141
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
dimethyl 2-[(E,3S)-3-acetyloxybut-1-enyl]-2-methylpropanedioate
CID 101109047
diethyl 2-methyl-2-[(3E)-penta-1,3-dien-2-yl]propanedioate
CID 101447419
2-Acetyl-2-methylphenyl acetate
CID 129854913
dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 134894247
dimethyl 2-[(E,4R)-3-ethenyl-4-methoxy-5,5-dimethylhex-2-enyl]-2-methylpropanedioate
CID 134931067
ethyl (E,2R,5R)-5-acetyloxy-2-tert-butylhex-3-enoate
CID 134963761
2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid
CID 135014644
methyl 2-[(2R,3R,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 135014820

Frequently Asked Questions

What is the IUPAC name of 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate?
The IUPAC name of 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate (CID 142641475) is 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OC)C=CC=CC1OC(C)C.
What is the InChIKey of 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate?
The InChIKey is ZNIMKLSCKRTAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-18-13(16)14(12(15)17-4)9-7-6-8-11(14)19-10(2)3/h6-11H,5H2,1-4H3.
What are the key properties of 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate?
1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-ethyl 1-O-methyl 6-propan-2-yloxycyclohexa-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 142641475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).