methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate

C10H12O4 — CID 123173978

IUPACmethyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
SMILESCOC(=O)C=CC1CCC(=O)C(=O)C1
InChIInChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyNXLZMXZMANBYDT-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.65
Rot. Bonds2

About methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate

methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate (PubChem CID 123173978) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
PubChem CID123173978
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
SMILESCOC(=O)C=CC1CCC(=O)C(=O)C1
InChIInChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyNXLZMXZMANBYDT-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-oxocyclopentyl)prop-2-enoate
CID 85320730
methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
CID 131243033
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
CID 104575626
3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid
CID 23208884
methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate
CID 44668441
methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate
CID 138980137
methyl (Z)-3-[4-(4-hydroxyphenyl)cyclohexyl]prop-2-enoate
CID 42632615
methyl (Z)-3-(1-methylpiperidin-3-yl)prop-2-enoate
CID 117266160
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide
CID 91102642
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
CID 79895984

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate?
The IUPAC name of methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate (CID 123173978) is methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate is COC(=O)C=CC1CCC(=O)C(=O)C1.
What is the InChIKey of methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate?
The InChIKey is NXLZMXZMANBYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h3,5,7H,2,4,6H2,1H3.
What are the key properties of methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate?
methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate has a molecular weight of 196.20 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate is sourced from PubChem (CID 123173978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).