methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate

C12H14O5 — CID 101399371

IUPACmethyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate
SMILESCOC(=O)CCC1(OCC=O)C=CC(=O)C=C1
InChIInChI=1S/C12H14O5/c1-16-11(15)4-7-12(17-9-8-13)5-2-10(14)3-6-12/h2-3,5-6,8H,4,7,9H2,1H3
InChIKeyRMIGGEABMXHCKT-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.59
Rot. Bonds6

About methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate

methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate (PubChem CID 101399371) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate
PubChem CID101399371
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate
SMILESCOC(=O)CCC1(OCC=O)C=CC(=O)C=C1
InChIInChI=1S/C12H14O5/c1-16-11(15)4-7-12(17-9-8-13)5-2-10(14)3-6-12/h2-3,5-6,8H,4,7,9H2,1H3
InChIKeyRMIGGEABMXHCKT-UHFFFAOYSA-N
XLogP0.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-Methoxy-4-oxaspiro[4.5]deca-6,9-diene-3,8-dione
CID 331550
3-[(2R)-2-methyl-5-oxofuran-2-yl]propanal
CID 101897150
(5-Formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134868421
ethyl (E)-4-formyloxy-4-methyl-7-oxooct-2-enoate
CID 10263761
ethyl (Z)-4-formyloxy-4-methyl-7-oxooct-2-enoate
CID 10444402
3-Methoxyisophthalaldehydic acid methyl ester
CID 86736055
Ethyl 5-formyl-5-prop-2-enoxycyclohexa-1,3-diene-1-carboxylate
CID 140017371
2-(2,6,6-Trimethyl-3-oxopyran-2-yl)ethyl acetate
CID 11831114
Ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate
CID 24977195
Methyl 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
CID 85724872
(5R)-7-methoxy-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 92266309
(5S)-7-methoxy-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 92296300

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate?
The IUPAC name of methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate (CID 101399371) is methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate is COC(=O)CCC1(OCC=O)C=CC(=O)C=C1.
What is the InChIKey of methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate?
The InChIKey is RMIGGEABMXHCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11(15)4-7-12(17-9-8-13)5-2-10(14)3-6-12/h2-3,5-6,8H,4,7,9H2,1H3.
What are the key properties of methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate?
methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate has a molecular weight of 238.24 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate is sourced from PubChem (CID 101399371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).