[2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate

C14H18O5 — CID 102212786

IUPAC[2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCCC(=O)CC1(OC(C)=O)C(=O)C(C)=CC=C1OC
InChIInChI=1S/C14H18O5/c1-5-11(16)8-14(19-10(3)15)12(18-4)7-6-9(2)13(14)17/h6-7H,5,8H2,1-4H3
InChIKeyKSWZJSAKULGQQR-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.72
Rot. Bonds5

About [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate

[2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 102212786) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate
PubChem CID102212786
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCCC(=O)CC1(OC(C)=O)C(=O)C(C)=CC=C1OC
InChIInChI=1S/C14H18O5/c1-5-11(16)8-14(19-10(3)15)12(18-4)7-6-9(2)13(14)17/h6-7H,5,8H2,1-4H3
InChIKeyKSWZJSAKULGQQR-UHFFFAOYSA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

Methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate
CID 134880115
Methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10572593
Methyl 9-tert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10852161
5-Cyclohex-1-enyl-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid methyl ester
CID 11310903
[4-Acetyl-3-[(5-bromopentyl)oxy]-3-propylphenoxy]acetic acid ethyl ester
CID 70420308
Ethyl 3-methyl-4,7-dioxo-5-propyl-3a,7a-dihydro-1-benzofuran-2-carboxylate
CID 140351329
3-(5-Acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
CID 142780215
Methyl 9-(4,5-dimethoxy-5-methyl-3,6-dioxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 173429814
Methyl 7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10546577
Methyl 5-(cyclopenten-1-yl)-5-methyl-4-oxofuran-2-carboxylate
CID 16124951
[2-Methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 24795836
methyl (5S)-5-[(2E,4E)-hexa-2,4-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
CID 101791523

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate (CID 102212786) is [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate is CCC(=O)CC1(OC(C)=O)C(=O)C(C)=CC=C1OC.
What is the InChIKey of [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is KSWZJSAKULGQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-11(16)8-14(19-10(3)15)12(18-4)7-6-9(2)13(14)17/h6-7H,5,8H2,1-4H3.
What are the key properties of [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate?
[2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 266.29 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 102212786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).