5-bromo-2-nonoxybenzoic acid

C16H23BrO3 — CID 43129492

IUPAC5-bromo-2-nonoxybenzoic acid
SMILESCCCCCCCCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H23BrO3/c1-2-3-4-5-6-7-8-11-20-15-10-9-13(17)12-14(15)16(18)19/h9-10,12H,2-8,11H2,1H3,(H,18,19)
InChIKeyXKGZXBCUBJHQLS-UHFFFAOYSA-N
MW343.26 g/mol
LogP5.28
Rot. Bonds10

About 5-bromo-2-nonoxybenzoic acid

5-bromo-2-nonoxybenzoic acid (PubChem CID 43129492) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 5-bromo-2-nonoxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-nonoxybenzoic acid
PubChem CID43129492
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name5-bromo-2-nonoxybenzoic acid
SMILESCCCCCCCCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H23BrO3/c1-2-3-4-5-6-7-8-11-20-15-10-9-13(17)12-14(15)16(18)19/h9-10,12H,2-8,11H2,1H3,(H,18,19)
InChIKeyXKGZXBCUBJHQLS-UHFFFAOYSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.26
LogP ≤ 55.28
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

4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-methyl-2-nonoxybenzoic acid
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CID 168826367
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-fluoro-2-nonoxybenzoic acid
CID 115297915
5-iodo-2-pentoxybenzoic acid
CID 82996012
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45044880
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
5-bromo-N-hexadecyl-2-propoxybenzamide
CID 17351360
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
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2-hexoxy-5-sulfamoylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nonoxybenzoic acid?
The IUPAC name of 5-bromo-2-nonoxybenzoic acid (CID 43129492) is 5-bromo-2-nonoxybenzoic acid.
What is the SMILES notation for 5-bromo-2-nonoxybenzoic acid?
The canonical SMILES for 5-bromo-2-nonoxybenzoic acid is CCCCCCCCCOc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-nonoxybenzoic acid?
The InChIKey is XKGZXBCUBJHQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-2-3-4-5-6-7-8-11-20-15-10-9-13(17)12-14(15)16(18)19/h9-10,12H,2-8,11H2,1H3,(H,18,19).
What are the key properties of 5-bromo-2-nonoxybenzoic acid?
5-bromo-2-nonoxybenzoic acid has a molecular weight of 343.26 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nonoxybenzoic acid is sourced from PubChem (CID 43129492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).