methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate

C12H16O4 — CID 135038199

IUPACmethyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)CC(C)=C(C)C1
InChIInChI=1S/C12H16O4/c1-7-5-10(12(14)15-4)11(6-8(7)2)16-9(3)13/h5-6H2,1-4H3
InChIKeyPKMWZOWHVBDKGE-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.11
Rot. Bonds2

About methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate

methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate (PubChem CID 135038199) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate
PubChem CID135038199
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(OC(C)=O)CC(C)=C(C)C1
InChIInChI=1S/C12H16O4/c1-7-5-10(12(14)15-4)11(6-8(7)2)16-9(3)13/h5-6H2,1-4H3
InChIKeyPKMWZOWHVBDKGE-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
Dimethyl 4,5-dimethyl-1,4-cyclohexadiene-1,2-dicarboxylate
CID 600973
Setosphapyrone D
CID 139590085
4,5-Dimethyl-cyclohexa-1,4-diene-1,2-dicarboxylic acid diethyl ester
CID 11594021
2H-Pyran-2-one, 3,4,5,6-tetraethyl-
CID 11769706
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
diethyl (E)-2-fluoro-3-propylbut-2-enedioate
CID 10082659
Methyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 14089449
Ethyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12448915
Methyl 2-acetyloxycyclopentene-1-carboxylate
CID 12450292
7,8-Diethyl-3,4-dipropylpyrano[3,2-b]pyran-2,6-dione
CID 11266687

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate (CID 135038199) is methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=C(OC(C)=O)CC(C)=C(C)C1.
What is the InChIKey of methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate?
The InChIKey is PKMWZOWHVBDKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-5-10(12(14)15-4)11(6-8(7)2)16-9(3)13/h5-6H2,1-4H3.
What are the key properties of methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate?
methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 135038199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).