methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate

C9H8O3 — CID 134855949

IUPACmethyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate
SMILESCOC(=O)C=C1C=CC(=O)C=C1
InChIInChI=1S/C9H8O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKeyIOZPUDKYVSRMSX-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.78
Rot. Bonds1

About methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate

methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate (PubChem CID 134855949) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate
PubChem CID134855949
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Namemethyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate
SMILESCOC(=O)C=C1C=CC(=O)C=C1
InChIInChI=1S/C9H8O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKeyIOZPUDKYVSRMSX-UHFFFAOYSA-N
XLogP0.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, dimethyl ester, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-
CID 14413719
Nectriapyrone
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Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate
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Dimethylcrocetin
CID 5316132
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
(2E,4E,6Z)-Methyl deca-2,4,6-trienoate
CID 11052245
methyl (2E,4Z,6Z)-2,4,6-decatrienoate
CID 11745232
formyl 2Z,4E,6Z-decatrienoate
CID 12180841
cis-Methylbixin
CID 9953290

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The IUPAC name of methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate (CID 134855949) is methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate.
What is the SMILES notation for methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The canonical SMILES for methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate is COC(=O)C=C1C=CC(=O)C=C1.
What is the InChIKey of methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
The InChIKey is IOZPUDKYVSRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-6H,1H3.
What are the key properties of methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate?
methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate has a molecular weight of 164.16 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxocyclohexa-2,5-dien-1-ylidene)acetate is sourced from PubChem (CID 134855949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).