1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate

C14H18O6 — CID 163594095

IUPAC1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate
SMILESCCOC(=O)C(OC1=CC(C(C)=O)=CCC1)C(=O)OC
InChIInChI=1S/C14H18O6/c1-4-19-14(17)12(13(16)18-3)20-11-7-5-6-10(8-11)9(2)15/h6,8,12H,4-5,7H2,1-3H3
InChIKeyGRYBAUPCHAQIKS-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.30
Rot. Bonds6

About 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate

1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate (PubChem CID 163594095) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate
PubChem CID163594095
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate
SMILESCCOC(=O)C(OC1=CC(C(C)=O)=CCC1)C(=O)OC
InChIInChI=1S/C14H18O6/c1-4-19-14(17)12(13(16)18-3)20-11-7-5-6-10(8-11)9(2)15/h6,8,12H,4-5,7H2,1-3H3
InChIKeyGRYBAUPCHAQIKS-UHFFFAOYSA-N
XLogP1.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
cyclobuten-1-yl (2S)-2-aminopropanoate
CID 174978794
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550
diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
CID 11129313
ethyl 3-acetyl-2H-pyrrole-5-carboxylate
CID 158474233
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
CID 18402082

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate (CID 163594095) is 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate is CCOC(=O)C(OC1=CC(C(C)=O)=CCC1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate?
The InChIKey is GRYBAUPCHAQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-19-14(17)12(13(16)18-3)20-11-7-5-6-10(8-11)9(2)15/h6,8,12H,4-5,7H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate?
1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate has a molecular weight of 282.29 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(3-acetylcyclohexa-1,3-dien-1-yl)oxypropanedioate is sourced from PubChem (CID 163594095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).