methyl (Z)-2-bromohept-2-enoate

C8H13BrO2 — CID 15366101

IUPACmethyl (Z)-2-bromohept-2-enoate
SMILESCCCC/C=C(\Br)C(=O)OC
InChIInChI=1S/C8H13BrO2/c1-3-4-5-6-7(9)8(10)11-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyDJNYDRMKSVIONV-SREVYHEPSA-N
MW221.09 g/mol
LogP2.63
Rot. Bonds4

About methyl (Z)-2-bromohept-2-enoate

methyl (Z)-2-bromohept-2-enoate (PubChem CID 15366101) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is methyl (Z)-2-bromohept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-bromohept-2-enoate
PubChem CID15366101
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Namemethyl (Z)-2-bromohept-2-enoate
SMILESCCCC/C=C(\Br)C(=O)OC
InChIInChI=1S/C8H13BrO2/c1-3-4-5-6-7(9)8(10)11-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyDJNYDRMKSVIONV-SREVYHEPSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-methyl 4-bromopent-2-enoate
CID 12882384
methyl (S,Z)-2-bromo-4-methylhex-2-enoate
CID 10878704
methyl (Z)-2-bromo-4-methylpent-2-enoate
CID 12867453
methyl (E)-7-bromohept-2-enoate
CID 20185568
ethyl (E)-2-bromopent-2-enoate
CID 46211271
Methyl 4-bromohex-2-enoate
CID 53935084
methyl (Z)-2-bromopent-2-enoate
CID 134901650
Methyl (e)-4-bromohex-2-enoate
CID 13296697
(Z)-Ethyl 2-bromo-4-methylpent-2-enoate
CID 21575669
ethyl (Z)-2-bromo-5-methylhex-2-enoate
CID 23089531
Monobromo methyl octadecenoate
CID 11731545
ethyl (E)-4-bromo-4-methylpent-2-enoate
CID 12734617

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-bromohept-2-enoate?
The IUPAC name of methyl (Z)-2-bromohept-2-enoate (CID 15366101) is methyl (Z)-2-bromohept-2-enoate.
What is the SMILES notation for methyl (Z)-2-bromohept-2-enoate?
The canonical SMILES for methyl (Z)-2-bromohept-2-enoate is CCCC/C=C(\Br)C(=O)OC.
What is the InChIKey of methyl (Z)-2-bromohept-2-enoate?
The InChIKey is DJNYDRMKSVIONV-SREVYHEPSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-3-4-5-6-7(9)8(10)11-2/h6H,3-5H2,1-2H3/b7-6-.
What are the key properties of methyl (Z)-2-bromohept-2-enoate?
methyl (Z)-2-bromohept-2-enoate has a molecular weight of 221.09 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-bromohept-2-enoate is sourced from PubChem (CID 15366101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).