(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate

C15H17BrO4 — CID 177492191

IUPAC(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate
SMILESC=C(CC(CBr)OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H17BrO4/c1-3-19-14(17)11(2)9-13(10-16)20-15(18)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3
InChIKeyRPNJYHBTZDSTNS-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.12
Rot. Bonds7

About (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate

(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate (PubChem CID 177492191) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate.

Molecular Properties

Compound Name(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate
PubChem CID177492191
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate
SMILESC=C(CC(CBr)OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H17BrO4/c1-3-19-14(17)11(2)9-13(10-16)20-15(18)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3
InChIKeyRPNJYHBTZDSTNS-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate
CID 118895947
4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid
CID 177433661
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945
CID 158970570
CID 158970570
ethyl (4R)-4-hydroxy-2-methylidene-5-phenoxypentanoate
CID 162410416
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
CID 11958195
ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate
CID 57466037
ethyl 2-oxo-2-phenylacetate
CID 15349
5-benzoyloxyheptan-2-yl benzoate
CID 21302116

Frequently Asked Questions

What is the IUPAC name of (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate?
The IUPAC name of (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate (CID 177492191) is (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate.
What is the SMILES notation for (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate?
The canonical SMILES for (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate is C=C(CC(CBr)OC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate?
The InChIKey is RPNJYHBTZDSTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-3-19-14(17)11(2)9-13(10-16)20-15(18)12-7-5-4-6-8-12/h4-8,13H,2-3,9-10H2,1H3.
What are the key properties of (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate?
(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate has a molecular weight of 341.20 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate is sourced from PubChem (CID 177492191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).