ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate

C12H16O4 — CID 174536488

IUPACethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate
SMILESCCOC(=O)CCC1(OC)C=CC=CC1=O
InChIInChI=1S/C12H16O4/c1-3-16-11(14)7-9-12(15-2)8-5-4-6-10(12)13/h4-6,8H,3,7,9H2,1-2H3
InChIKeySZGANJZHMAQHHG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds5

About ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate

ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate (PubChem CID 174536488) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate
PubChem CID174536488
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate
SMILESCCOC(=O)CCC1(OC)C=CC=CC1=O
InChIInChI=1S/C12H16O4/c1-3-16-11(14)7-9-12(15-2)8-5-4-6-10(12)13/h4-6,8H,3,7,9H2,1-2H3
InChIKeySZGANJZHMAQHHG-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 130031433
[1-(3-Formyloxypropyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587086
[1-(3-Hydroxypropyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587087
3-Methoxyisophthalaldehydic acid methyl ester
CID 86736055
(5S)-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 102204185
Ethyl 5-formyl-5-prop-2-enoxycyclohexa-1,3-diene-1-carboxylate
CID 140017371
Dimethyl 1-(2-ethylhexoxy)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 140117722
Methyl 1-methoxy-5-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 141037498
methyl (1R,5R)-1,5-diacetyloxy-4-oxocyclohex-2-ene-1-carboxylate
CID 10588085
methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate
CID 10878800
[(2S,6R)-6-(2-methyl-3-oxobutyl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 15747717
4,6-Diacetyl-6-methyl-5,6-dihydro-2H-pyran-2-one
CID 71411966

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate?
The IUPAC name of ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate (CID 174536488) is ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate?
The canonical SMILES for ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate is CCOC(=O)CCC1(OC)C=CC=CC1=O.
What is the InChIKey of ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate?
The InChIKey is SZGANJZHMAQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-16-11(14)7-9-12(15-2)8-5-4-6-10(12)13/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate?
ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate has a molecular weight of 224.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methoxy-6-oxocyclohexa-2,4-dien-1-yl)propanoate is sourced from PubChem (CID 174536488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).