methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate

C16H24O4 — CID 162941578

IUPACmethyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1
InChIInChI=1S/C16H24O4/c1-10-5-7-13(12(3)16(19)20-4)9-15(18)14(10)8-6-11(2)17/h10,13-14H,3,5-9H2,1-2,4H3/t10-,13+,14-/m0/s1
InChIKeyWHMUFLWUHHDYMI-GDLCADMTSA-N
MW280.36 g/mol
LogP2.71
Rot. Bonds5

About methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate

methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate (PubChem CID 162941578) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate
PubChem CID162941578
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1
InChIInChI=1S/C16H24O4/c1-10-5-7-13(12(3)16(19)20-4)9-15(18)14(10)8-6-11(2)17/h10,13-14H,3,5-9H2,1-2,4H3/t10-,13+,14-/m0/s1
InChIKeyWHMUFLWUHHDYMI-GDLCADMTSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.71
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,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate with MolForge

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Related Compounds

rupestonic acid G
CID 91810780
Methyl pechueloate
CID 24766092
methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
CID 163006741
methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate
CID 134854594
methyl 2-[(3aR,6R,8aR)-3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl]prop-2-enoate
CID 122401437
methyl 2-(3a,8a-dimethyl-8-oxo-2,3,4,5,6,7-hexahydro-1H-azulen-6-yl)prop-2-enoate
CID 123413228
methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate
CID 163048556
Methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate
CID 10420206
Dimethyl 2-methylidene-3-(2-oxocyclohexyl)butanedioate
CID 11054199
Ethyl 2-(2-oxocycloheptyl)prop-2-enoate
CID 11830702
Ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate
CID 14784018
Diethyl 4-butanoyl-2,6-dimethylideneheptanedioate
CID 54762619

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate (CID 162941578) is methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H](CCC(C)=O)C(=O)C1.
What is the InChIKey of methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate?
The InChIKey is WHMUFLWUHHDYMI-GDLCADMTSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-5-7-13(12(3)16(19)20-4)9-15(18)14(10)8-6-11(2)17/h10,13-14H,3,5-9H2,1-2,4H3/t10-,13+,14-/m0/s1.
What are the key properties of methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate?
methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoate is sourced from PubChem (CID 162941578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).