(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate

C10H10O3 — CID 102452526

IUPAC(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C=CC(=O)C=C1
InChIInChI=1S/C10H10O3/c1-3-9(12)13-10(2)6-4-8(11)5-7-10/h3-7H,1H2,2H3
InChIKeyJFEZLDORRVNKCZ-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.17
Rot. Bonds2

About (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate

(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate (PubChem CID 102452526) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate
PubChem CID102452526
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C=CC(=O)C=C1
InChIInChI=1S/C10H10O3/c1-3-9(12)13-10(2)6-4-8(11)5-7-10/h3-7H,1H2,2H3
InChIKeyJFEZLDORRVNKCZ-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.17
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

5,5-Dimethyl-2(5H)-furanone
CID 29909
Graviquinone
CID 5470526
Methyl (E)-4-oxopent-2-enoate
CID 5363720
Ethylacetylacrylate
CID 5708553
diethyl (E,E)-4-oxohepta-2,5-diene-1,7-dioate
CID 10922203
4-Acetoxy-4-methyl-Cyclohexadienon
CID 394650
propan-2-yl (E)-4-oxopent-2-enoate
CID 131248599
Methyl 4-oxopent-2-enoate
CID 539069
4-Methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255
4-Oxo-2-hexenoic acid, ethyl ester
CID 5371543
tert-butyl (E)-pent-2-enoate
CID 5463546
5,5-Diethylfuran-2-one
CID 12515801

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate?
The IUPAC name of (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate (CID 102452526) is (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate.
What is the SMILES notation for (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate?
The canonical SMILES for (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate is C=CC(=O)OC1(C)C=CC(=O)C=C1.
What is the InChIKey of (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate?
The InChIKey is JFEZLDORRVNKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-3-9(12)13-10(2)6-4-8(11)5-7-10/h3-7H,1H2,2H3.
What are the key properties of (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate?
(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate has a molecular weight of 178.19 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) prop-2-enoate is sourced from PubChem (CID 102452526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).