(5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C11H12O4 — CID 134868421

IUPAC(5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C=C(C=O)C1=O
InChIInChI=1S/C11H12O4/c1-7-4-9(6-12)10(14)11(3,5-7)15-8(2)13/h4-6H,1-3H3
InChIKeyMWASGGOONNTTOV-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.96
Rot. Bonds2

About (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 134868421) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID134868421
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1(C)C=C(C)C=C(C=O)C1=O
InChIInChI=1S/C11H12O4/c1-7-4-9(6-12)10(14)11(3,5-7)15-8(2)13/h4-6H,1-3H3
InChIKeyMWASGGOONNTTOV-UHFFFAOYSA-N
XLogP0.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 71535164
(2R,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
CID 145963663
1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
Pvpaiabzpsufeb-uhfffaoysa-
CID 21598783
Methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate
CID 101399371
5-Methoxy-6-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 23080788
Ethyl 2-(2,6 dimethyl-4-formyl-6-methoxyphenoxy)acetate
CID 86715428
3-Methoxyisophthalaldehydic acid methyl ester
CID 86736055
Ethyl 5-formyl-5-prop-2-enoxycyclohexa-1,3-diene-1-carboxylate
CID 140017371
1-Methoxycyclohexa-3,5-diene-1,3-dicarbaldehyde
CID 151359392
[1-(2-Formyloxyethyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587085

Frequently Asked Questions

What is the IUPAC name of (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 134868421) is (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1(C)C=C(C)C=C(C=O)C1=O.
What is the InChIKey of (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is MWASGGOONNTTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-4-9(6-12)10(14)11(3,5-7)15-8(2)13/h4-6H,1-3H3.
What are the key properties of (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 208.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 134868421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).