methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate

C16H24O4 — CID 163048556

IUPACmethyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(CCCC(C)=O)C(=O)C1
InChIInChI=1S/C16H24O4/c1-11(17)6-5-8-16(3)9-7-13(10-14(16)18)12(2)15(19)20-4/h13H,2,5-10H2,1,3-4H3/t13-,16-/m1/s1
InChIKeyZLKNYJMXLQBGLL-CZUORRHYSA-N
MW280.36 g/mol
LogP2.85
Rot. Bonds6

About methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate

methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate (PubChem CID 163048556) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate
PubChem CID163048556
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(CCCC(C)=O)C(=O)C1
InChIInChI=1S/C16H24O4/c1-11(17)6-5-8-16(3)9-7-13(10-14(16)18)12(2)15(19)20-4/h13H,2,5-10H2,1,3-4H3/t13-,16-/m1/s1
InChIKeyZLKNYJMXLQBGLL-CZUORRHYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoate
CID 13819153
methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate
CID 162941578
methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 14562411
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
Methyl 6,8,8-trimethyl-2-methylidene-4-oxononanoate
CID 132488332
methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate
CID 138981325
Methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate
CID 10420206
methyl 2-[(2S,4aS)-4a,8-dimethyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 10869541
Dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate
CID 11054199
methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate
CID 11108139
Diethyl 4-butanoyl-2,6-dimethylideneheptanedioate
CID 54762619
Dimethyl 4-acetyl-2,6-dimethylideneheptanedioate
CID 54762735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate (CID 163048556) is methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@](C)(CCCC(C)=O)C(=O)C1.
What is the InChIKey of methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate?
The InChIKey is ZLKNYJMXLQBGLL-CZUORRHYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(17)6-5-8-16(3)9-7-13(10-14(16)18)12(2)15(19)20-4/h13H,2,5-10H2,1,3-4H3/t13-,16-/m1/s1.
What are the key properties of methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate?
methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 163048556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).