methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate

C12H16O4 — CID 90926836

IUPACmethyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(OC)CC1(C)C(C)=O
InChIInChI=1S/C12H16O4/c1-8(13)12(2)7-9(15-3)5-6-10(12)11(14)16-4/h5-6H,7H2,1-4H3
InChIKeyAQZDNISLJJNHKM-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.62
Rot. Bonds3

About methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate

methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 90926836) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID90926836
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(OC)CC1(C)C(C)=O
InChIInChI=1S/C12H16O4/c1-8(13)12(2)7-9(15-3)5-6-10(12)11(14)16-4/h5-6H,7H2,1-4H3
InChIKeyAQZDNISLJJNHKM-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 58194854
methyl 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylate
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methyl 2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 46192660
methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 90345884
formic acid;1-(hydrazinylmethyl)-5-methoxycyclohexa-2,4-diene-1-carboxamide
CID 175239439
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
CID 56641258
methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate
CID 154176405
methyl 6a-(hydroxymethyl)-2-oxo-3H-cyclopenta[d][1,3]oxazole-6-carboxylate
CID 142907459
(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate
CID 162208483

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate (CID 90926836) is methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(OC)CC1(C)C(C)=O.
What is the InChIKey of methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is AQZDNISLJJNHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)12(2)7-9(15-3)5-6-10(12)11(14)16-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 90926836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).