methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate

C10H10O4 — CID 102389559

IUPACmethyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
SMILESCOC(=O)CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h3-4,6H,2,5H2,1H3
InChIKeyDEYGBSKFGBSWTH-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.57
Rot. Bonds3

About methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate

methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate (PubChem CID 102389559) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
PubChem CID102389559
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namemethyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
SMILESCOC(=O)CCC1=CC(=O)C=CC1=O
InChIInChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h3-4,6H,2,5H2,1H3
InChIKeyDEYGBSKFGBSWTH-UHFFFAOYSA-N
XLogP0.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

methyl (6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoate
CID 145962053
3-(p-Benzoquinone-3-yl)propionic acid
CID 11206129
Methyl 2-methyl-4-oxocyclohex-2-enecarboxylate
CID 11019249
1-Cyclopentene-1-propanoic acid, 5-oxo-, methyl ester
CID 11073810
Methyl 1-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 12563054
Methyl 3-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
CID 331551
tert-butyl (6E)-3,5-dioxo-6-octenoate
CID 11770155
1-Cyclohexene-1-propanoic acid, 6-oxo-, ethyl ester
CID 10987178
Methyl (4-oxocyclopent-2-en-1-yl)acetate
CID 13674084
Methyl [(1S)-4-oxocyclopent-2-en-1-yl]acetate
CID 13674085
Ethyl 4-oxo-2-cyclohexene-1-carboxylate
CID 13945409
methyl (6E)-5,8-dioxo-6-octenoate
CID 10655078

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate?
The IUPAC name of methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate (CID 102389559) is methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate?
The canonical SMILES for methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate is COC(=O)CCC1=CC(=O)C=CC1=O.
What is the InChIKey of methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate?
The InChIKey is DEYGBSKFGBSWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate?
methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate has a molecular weight of 194.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate is sourced from PubChem (CID 102389559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).