[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate

C14H18O3 — CID 151863807

IUPAC[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C=CC=CC1CC(C)=O
InChIInChI=1S/C14H18O3/c1-10(2)13(16)17-14(4)8-6-5-7-12(14)9-11(3)15/h5-8,12H,1,9H2,2-4H3
InChIKeySLGGXKGJVBPUHM-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.59
Rot. Bonds4

About [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate

[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 151863807) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
PubChem CID151863807
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C=CC=CC1CC(C)=O
InChIInChI=1S/C14H18O3/c1-10(2)13(16)17-14(4)8-6-5-7-12(14)9-11(3)15/h5-8,12H,1,9H2,2-4H3
InChIKeySLGGXKGJVBPUHM-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.59
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

Plakolide A
CID 641587
(5R)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methyl-3-methylideneoxolan-2-one
CID 11437352
[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 639373
(R)-5-ethyl-3-methyl-5-((R)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277942
(R)-5-ethyl-3-methyl-5-((S)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277982
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
t-Butyl-1-oxaspiro(4,5) deca-6,9-diene-2,8-dione
CID 129853779
3-Prop-1-en-2-yl-1-oxaspiro[4.5]deca-3,6-dien-2-one
CID 138976854
(1-Cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 21598726
5-[(1E,3E)-dodeca-1,3-dienyl]-5-methyl-3-methylideneoxolan-2-one
CID 11608815
2-Ethylhexyl 4-oxocyclohexa-1,5-diene-1-carboxylate
CID 18329488
5-Dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one
CID 20979960

Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate (CID 151863807) is [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)C=CC=CC1CC(C)=O.
What is the InChIKey of [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is SLGGXKGJVBPUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)13(16)17-14(4)8-6-5-7-12(14)9-11(3)15/h5-8,12H,1,9H2,2-4H3.
What are the key properties of [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 151863807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).