methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate

C18H29BrO3 — CID 57338836

IUPACmethyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CCC(=O)C1CCCCC1)C(=O)OC
InChIInChI=1S/C18H29BrO3/c1-3-4-6-11-16(19)15(18(21)22-2)12-13-17(20)14-9-7-5-8-10-14/h14H,3-13H2,1-2H3/b16-15-
InChIKeyHBYUJFLPQZEKIO-NXVVXOECSA-N
MW373.33 g/mol
LogP5.32
Rot. Bonds9

About methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate

methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate (PubChem CID 57338836) has the molecular formula C18H29BrO3 and a molecular weight of 373.33 g/mol. Its IUPAC name is methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate
PubChem CID57338836
Molecular FormulaC18H29BrO3
Molecular Weight373.33 g/mol
Exact Mass372.13
IUPAC Namemethyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CCC(=O)C1CCCCC1)C(=O)OC
InChIInChI=1S/C18H29BrO3/c1-3-4-6-11-16(19)15(18(21)22-2)12-13-17(20)14-9-7-5-8-10-14/h14H,3-13H2,1-2H3/b16-15-
InChIKeyHBYUJFLPQZEKIO-NXVVXOECSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate
CID 135041540
Ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
CID 139597221
Methyl 2,3,3,5,6,6-hexamethyl-4-oxocyclohex-1-enecarboxylate
CID 71185284
Methyl 2,3,3,6,6-pentamethyl-4-oxocyclohex-1-enecarboxylate
CID 71185318
Dimethyl 4-acetylcyclohexene-1,2-dicarboxylate
CID 154293402
Ethyl 2-methyl-4-oxo-6-propylcyclohexene-1-carboxylate
CID 9815947
(2-Bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate
CID 10005784
methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate
CID 11043061
methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate
CID 57338834
methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate
CID 57338835
Dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate
CID 101419029
methyl (5R)-2-methyl-5-[(2S)-3-oxopentan-2-yl]cyclopentene-1-carboxylate
CID 102064968

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate?
The IUPAC name of methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate (CID 57338836) is methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate?
The canonical SMILES for methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate is CCCCC/C(Br)=C(\CCC(=O)C1CCCCC1)C(=O)OC.
What is the InChIKey of methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate?
The InChIKey is HBYUJFLPQZEKIO-NXVVXOECSA-N. The full InChI is InChI=1S/C18H29BrO3/c1-3-4-6-11-16(19)15(18(21)22-2)12-13-17(20)14-9-7-5-8-10-14/h14H,3-13H2,1-2H3/b16-15-.
What are the key properties of methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate?
methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate has a molecular weight of 373.33 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate is sourced from PubChem (CID 57338836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).