ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate

C11H18BrClO2 — CID 142651868

IUPACethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate
SMILESCCOC(=O)/C=C(/CCCCCl)C(C)Br
InChIInChI=1S/C11H18BrClO2/c1-3-15-11(14)8-10(9(2)12)6-4-5-7-13/h8-9H,3-7H2,1-2H3/b10-8-
InChIKeyYAWHIMIPJMBLEP-NTMALXAHSA-N
MW297.62 g/mol
LogP3.67
Rot. Bonds7

About ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate

ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate (PubChem CID 142651868) has the molecular formula C11H18BrClO2 and a molecular weight of 297.62 g/mol. Its IUPAC name is ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate
PubChem CID142651868
Molecular FormulaC11H18BrClO2
Molecular Weight297.62 g/mol
Exact Mass296.02
IUPAC Nameethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate
SMILESCCOC(=O)/C=C(/CCCCCl)C(C)Br
InChIInChI=1S/C11H18BrClO2/c1-3-15-11(14)8-10(9(2)12)6-4-5-7-13/h8-9H,3-7H2,1-2H3/b10-8-
InChIKeyYAWHIMIPJMBLEP-NTMALXAHSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.62
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
CID 11843211
[(E,6R)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate
CID 132551744
methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate
CID 5324131
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate
CID 14057369
(E)-Ethyl 7-chloro-3-methylhept-2-enoate
CID 86619563
Ethyl 3-(bromomethyl)oct-2-enoate
CID 87501066
4-chlorobutyl (E)-3-methylhex-2-enoate
CID 90088777
Ethyl 7-chloro-3-methylhept-2-enoate
CID 90780035

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate?
The IUPAC name of ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate (CID 142651868) is ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate?
The canonical SMILES for ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate is CCOC(=O)/C=C(/CCCCCl)C(C)Br.
What is the InChIKey of ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate?
The InChIKey is YAWHIMIPJMBLEP-NTMALXAHSA-N. The full InChI is InChI=1S/C11H18BrClO2/c1-3-15-11(14)8-10(9(2)12)6-4-5-7-13/h8-9H,3-7H2,1-2H3/b10-8-.
What are the key properties of ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate?
ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate has a molecular weight of 297.62 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate is sourced from PubChem (CID 142651868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).