2-(6-bromohexanoyloxy)benzoic acid

C13H15BrO4 — CID 91612936

IUPAC2-(6-bromohexanoyloxy)benzoic acid
SMILESO=C(CCCCCBr)Oc1ccccc1C(=O)O
InChIInChI=1S/C13H15BrO4/c14-9-5-1-2-8-12(15)18-11-7-4-3-6-10(11)13(16)17/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)
InChIKeyIMYNUMFISBWQTI-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.25
Rot. Bonds7

About 2-(6-bromohexanoyloxy)benzoic acid

2-(6-bromohexanoyloxy)benzoic acid (PubChem CID 91612936) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-(6-bromohexanoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(6-bromohexanoyloxy)benzoic acid
PubChem CID91612936
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-(6-bromohexanoyloxy)benzoic acid
SMILESO=C(CCCCCBr)Oc1ccccc1C(=O)O
InChIInChI=1S/C13H15BrO4/c14-9-5-1-2-8-12(15)18-11-7-4-3-6-10(11)13(16)17/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)
InChIKeyIMYNUMFISBWQTI-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid
CID 56621486
[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate
CID 91704543
2-pent-4-ynoyloxybenzoic acid
CID 102103657
3-dodecanoyloxyphthalic acid
CID 139623871
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
2-(4-propylnonanoyloxy)benzoic acid
CID 142701895
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 123878654

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexanoyloxy)benzoic acid?
The IUPAC name of 2-(6-bromohexanoyloxy)benzoic acid (CID 91612936) is 2-(6-bromohexanoyloxy)benzoic acid.
What is the SMILES notation for 2-(6-bromohexanoyloxy)benzoic acid?
The canonical SMILES for 2-(6-bromohexanoyloxy)benzoic acid is O=C(CCCCCBr)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(6-bromohexanoyloxy)benzoic acid?
The InChIKey is IMYNUMFISBWQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c14-9-5-1-2-8-12(15)18-11-7-4-3-6-10(11)13(16)17/h3-4,6-7H,1-2,5,8-9H2,(H,16,17).
What are the key properties of 2-(6-bromohexanoyloxy)benzoic acid?
2-(6-bromohexanoyloxy)benzoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexanoyloxy)benzoic acid is sourced from PubChem (CID 91612936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).