(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid

C14H17BrO2 — CID 82308149

IUPAC(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid
SMILESCC(C)/C(=C\CCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO2/c1-10(2)13(4-3-5-14(16)17)11-6-8-12(15)9-7-11/h4,6-10H,3,5H2,1-2H3,(H,16,17)/b13-4+
InChIKeyQTZDYACFDXXSIL-YIXHJXPBSA-N
MW297.19 g/mol
LogP4.35
Rot. Bonds5

About (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid

(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid (PubChem CID 82308149) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid.

Molecular Properties

Compound Name(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid
PubChem CID82308149
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid
SMILESCC(C)/C(=C\CCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO2/c1-10(2)13(4-3-5-14(16)17)11-6-8-12(15)9-7-11/h4,6-10H,3,5H2,1-2H3,(H,16,17)/b13-4+
InChIKeyQTZDYACFDXXSIL-YIXHJXPBSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid
CID 82295375
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1-(4-bromophenyl)-2,7-dimethyl-3-methylideneoct-6-en-1-one
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(E)-3-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-4-methylpent-2-enamide
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5-[2-(4-bromobenzoyl)hydrazinyl]-5-oxopentanoic acid
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CID 161414632

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid?
The IUPAC name of (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid (CID 82308149) is (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid.
What is the SMILES notation for (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid?
The canonical SMILES for (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid is CC(C)/C(=C\CCC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid?
The InChIKey is QTZDYACFDXXSIL-YIXHJXPBSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-10(2)13(4-3-5-14(16)17)11-6-8-12(15)9-7-11/h4,6-10H,3,5H2,1-2H3,(H,16,17)/b13-4+.
What are the key properties of (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid?
(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid has a molecular weight of 297.19 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid is sourced from PubChem (CID 82308149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).