methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate

C12H18O4 — CID 11138833

IUPACmethyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate
SMILESCCOC1=CC(=O)C(C)(CC(=O)OC)CC1
InChIInChI=1S/C12H18O4/c1-4-16-9-5-6-12(2,10(13)7-9)8-11(14)15-3/h7H,4-6,8H2,1-3H3
InChIKeyBEVBMKMPHCKQLK-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate

methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate (PubChem CID 11138833) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate
PubChem CID11138833
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate
SMILESCCOC1=CC(=O)C(C)(CC(=O)OC)CC1
InChIInChI=1S/C12H18O4/c1-4-16-9-5-6-12(2,10(13)7-9)8-11(14)15-3/h7H,4-6,8H2,1-3H3
InChIKeyBEVBMKMPHCKQLK-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate
CID 135072529
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190
ethyl 2-(1-methyl-2-methylidene-3-oxocyclopentyl)acetate
CID 11106268
methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
CID 154430640
3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal
CID 11745566
methyl 2-(2-acetyl-1-methylcyclopent-2-en-1-yl)acetate
CID 101166725
methyl 2-(2-methyl-5-oxooxolan-2-yl)acetate
CID 14542737
methyl 2-(1-hydroxycyclobutyl)acetate
CID 59069629
methyl 2-(1-ethoxycyclobutyl)acetate
CID 103272473
methyl 2-(1-methyl-4-oxocyclopent-2-en-1-yl)acetate
CID 13163800
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
methyl 2-[(4R)-4-methyl-2,3-dihydrochromen-4-yl]acetate
CID 138979814

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate?
The IUPAC name of methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate (CID 11138833) is methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate?
The canonical SMILES for methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate is CCOC1=CC(=O)C(C)(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate?
The InChIKey is BEVBMKMPHCKQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-16-9-5-6-12(2,10(13)7-9)8-11(14)15-3/h7H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate?
methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate is sourced from PubChem (CID 11138833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).