ethyl (E)-2-(bromomethyl)hept-2-enoate

C10H17BrO2 — CID 23089534

IUPACethyl (E)-2-(bromomethyl)hept-2-enoate
SMILESCCCC/C=C(/CBr)C(=O)OCC
InChIInChI=1S/C10H17BrO2/c1-3-5-6-7-9(8-11)10(12)13-4-2/h7H,3-6,8H2,1-2H3/b9-7-
InChIKeyIHJNQKJOFRKHAQ-CLFYSBASSA-N
MW249.15 g/mol
LogP3.06
Rot. Bonds6

About ethyl (E)-2-(bromomethyl)hept-2-enoate

ethyl (E)-2-(bromomethyl)hept-2-enoate (PubChem CID 23089534) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is ethyl (E)-2-(bromomethyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(bromomethyl)hept-2-enoate
PubChem CID23089534
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Nameethyl (E)-2-(bromomethyl)hept-2-enoate
SMILESCCCC/C=C(/CBr)C(=O)OCC
InChIInChI=1S/C10H17BrO2/c1-3-5-6-7-9(8-11)10(12)13-4-2/h7H,3-6,8H2,1-2H3/b9-7-
InChIKeyIHJNQKJOFRKHAQ-CLFYSBASSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.06
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

Geranyl tiglate
CID 5367785
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Geranyl Angelate
CID 38988903
2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 131881186
2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,Z)-
CID 20836217
Z-3-Hexenyl tiglate
CID 5352469
Ethyl 2-methyl-2-nonenoate
CID 5466549
(E)-2-Octenyl 2-methyl-(E)-2-butenoate
CID 5367738

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(bromomethyl)hept-2-enoate?
The IUPAC name of ethyl (E)-2-(bromomethyl)hept-2-enoate (CID 23089534) is ethyl (E)-2-(bromomethyl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-2-(bromomethyl)hept-2-enoate?
The canonical SMILES for ethyl (E)-2-(bromomethyl)hept-2-enoate is CCCC/C=C(/CBr)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(bromomethyl)hept-2-enoate?
The InChIKey is IHJNQKJOFRKHAQ-CLFYSBASSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-3-5-6-7-9(8-11)10(12)13-4-2/h7H,3-6,8H2,1-2H3/b9-7-.
What are the key properties of ethyl (E)-2-(bromomethyl)hept-2-enoate?
ethyl (E)-2-(bromomethyl)hept-2-enoate has a molecular weight of 249.15 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(bromomethyl)hept-2-enoate is sourced from PubChem (CID 23089534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).