ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate

C12H16O4 — CID 71200866

IUPACethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=CCCC=C1OC
InChIInChI=1S/C12H16O4/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2/h6-7H,3-5,8H2,1-2H3
InChIKeyQSLRGHJKDWEERK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds5

About ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate

ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate (PubChem CID 71200866) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate
PubChem CID71200866
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=CCCC=C1OC
InChIInChI=1S/C12H16O4/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2/h6-7H,3-5,8H2,1-2H3
InChIKeyQSLRGHJKDWEERK-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate (CID 71200866) is ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate is CCOC(=O)CC(=O)C1=CCCC=C1OC.
What is the InChIKey of ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate?
The InChIKey is QSLRGHJKDWEERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-16-12(14)8-10(13)9-6-4-5-7-11(9)15-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate?
ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methoxycyclohexa-1,5-dien-1-yl)-3-oxopropanoate is sourced from PubChem (CID 71200866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).