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

C12H19BrO3 — CID 57338832

IUPACmethyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CCC=O)C(=O)OC
InChIInChI=1S/C12H19BrO3/c1-3-4-5-8-11(13)10(7-6-9-14)12(15)16-2/h9H,3-8H2,1-2H3/b11-10-
InChIKeyJKEXPWUQFKBZFK-KHPPLWFESA-N
MW291.18 g/mol
LogP3.37
Rot. Bonds8

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

methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate (PubChem CID 57338832) has the molecular formula C12H19BrO3 and a molecular weight of 291.18 g/mol. Its IUPAC name is methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate
PubChem CID57338832
Molecular FormulaC12H19BrO3
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Namemethyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CCC=O)C(=O)OC
InChIInChI=1S/C12H19BrO3/c1-3-4-5-8-11(13)10(7-6-9-14)12(15)16-2/h9H,3-8H2,1-2H3/b11-10-
InChIKeyJKEXPWUQFKBZFK-KHPPLWFESA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate
CID 134945427
dimethyl (2E)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate
CID 59885114
Dimethyl 2-(1-bromo-2-ethylperoxyethylidene)pentanedioate
CID 73460396
Ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 175575432
dimethyl (2Z)-2-(1-bromo-2-ethylperoxyethylidene)pentanedioate
CID 18724173
methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate
CID 57338833
ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate
CID 57338875
ethyl (Z)-3-bromo-2-propylhex-2-enoate
CID 102044203
methyl (E)-3-bromo-2-(2-methylprop-2-enyl)oct-2-enoate
CID 102430204

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate?
The IUPAC name of methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate (CID 57338832) is methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate?
The canonical SMILES for methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate is CCCCC/C(Br)=C(\CCC=O)C(=O)OC.
What is the InChIKey of methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate?
The InChIKey is JKEXPWUQFKBZFK-KHPPLWFESA-N. The full InChI is InChI=1S/C12H19BrO3/c1-3-4-5-8-11(13)10(7-6-9-14)12(15)16-2/h9H,3-8H2,1-2H3/b11-10-.
What are the key properties of methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate?
methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate has a molecular weight of 291.18 g/mol, XLogP of 3.37, 8 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-oxopropyl)oct-2-enoate is sourced from PubChem (CID 57338832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).