6-(3-bromo-4-methoxyphenyl)hexanoic acid

C13H17BrO3 — CID 43446926

IUPAC6-(3-bromo-4-methoxyphenyl)hexanoic acid
SMILESCOc1ccc(CCCCCC(=O)O)cc1Br
InChIInChI=1S/C13H17BrO3/c1-17-12-8-7-10(9-11(12)14)5-3-2-4-6-13(15)16/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyBYNSYAFCUQLMAC-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.65
Rot. Bonds7

About 6-(3-bromo-4-methoxyphenyl)hexanoic acid

6-(3-bromo-4-methoxyphenyl)hexanoic acid (PubChem CID 43446926) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 6-(3-bromo-4-methoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name6-(3-bromo-4-methoxyphenyl)hexanoic acid
PubChem CID43446926
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name6-(3-bromo-4-methoxyphenyl)hexanoic acid
SMILESCOc1ccc(CCCCCC(=O)O)cc1Br
InChIInChI=1S/C13H17BrO3/c1-17-12-8-7-10(9-11(12)14)5-3-2-4-6-13(15)16/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyBYNSYAFCUQLMAC-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 61033704
4-(3-bromo-4-methoxyphenyl)-1-(2,4-dimethylphenyl)butan-1-one
CID 162031995

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methoxyphenyl)hexanoic acid?
The IUPAC name of 6-(3-bromo-4-methoxyphenyl)hexanoic acid (CID 43446926) is 6-(3-bromo-4-methoxyphenyl)hexanoic acid.
What is the SMILES notation for 6-(3-bromo-4-methoxyphenyl)hexanoic acid?
The canonical SMILES for 6-(3-bromo-4-methoxyphenyl)hexanoic acid is COc1ccc(CCCCCC(=O)O)cc1Br.
What is the InChIKey of 6-(3-bromo-4-methoxyphenyl)hexanoic acid?
The InChIKey is BYNSYAFCUQLMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-17-12-8-7-10(9-11(12)14)5-3-2-4-6-13(15)16/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 6-(3-bromo-4-methoxyphenyl)hexanoic acid?
6-(3-bromo-4-methoxyphenyl)hexanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methoxyphenyl)hexanoic acid is sourced from PubChem (CID 43446926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).