2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid

C15H17BrO4 — CID 103975043

IUPAC2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
SMILESC=CCCC(C(=O)O)(C(=O)OCC)c1cccc(Br)c1
InChIInChI=1S/C15H17BrO4/c1-3-5-9-15(13(17)18,14(19)20-4-2)11-7-6-8-12(16)10-11/h3,6-8,10H,1,4-5,9H2,2H3,(H,17,18)
InChIKeyYUIBZCLYDZSUBO-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.30
Rot. Bonds7

About 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid

2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid (PubChem CID 103975043) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
PubChem CID103975043
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
SMILESC=CCCC(C(=O)O)(C(=O)OCC)c1cccc(Br)c1
InChIInChI=1S/C15H17BrO4/c1-3-5-9-15(13(17)18,14(19)20-4-2)11-7-6-8-12(16)10-11/h3,6-8,10H,1,4-5,9H2,2H3,(H,17,18)
InChIKeyYUIBZCLYDZSUBO-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 106440924
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
CID 64539273
2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
CID 134872492
diethyl 2-(3-bromo-5-fluorophenyl)-2-prop-2-enylpropanedioate
CID 129080436

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid?
The IUPAC name of 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid (CID 103975043) is 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid is C=CCCC(C(=O)O)(C(=O)OCC)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid?
The InChIKey is YUIBZCLYDZSUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-3-5-9-15(13(17)18,14(19)20-4-2)11-7-6-8-12(16)10-11/h3,6-8,10H,1,4-5,9H2,2H3,(H,17,18).
What are the key properties of 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid?
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid has a molecular weight of 341.20 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid is sourced from PubChem (CID 103975043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).