(7-bromo-2-oxoheptan-3-yl) benzoate

C14H17BrO3 — CID 122401542

IUPAC(7-bromo-2-oxoheptan-3-yl) benzoate
SMILESCC(=O)C(CCCCBr)OC(=O)c1ccccc1
InChIInChI=1S/C14H17BrO3/c1-11(16)13(9-5-6-10-15)18-14(17)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3
InChIKeySXYDIBMJTIXVQX-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.37
Rot. Bonds7

About (7-bromo-2-oxoheptan-3-yl) benzoate

(7-bromo-2-oxoheptan-3-yl) benzoate (PubChem CID 122401542) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is (7-bromo-2-oxoheptan-3-yl) benzoate.

Molecular Properties

Compound Name(7-bromo-2-oxoheptan-3-yl) benzoate
PubChem CID122401542
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name(7-bromo-2-oxoheptan-3-yl) benzoate
SMILESCC(=O)C(CCCCBr)OC(=O)c1ccccc1
InChIInChI=1S/C14H17BrO3/c1-11(16)13(9-5-6-10-15)18-14(17)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3
InChIKeySXYDIBMJTIXVQX-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-2-oxohexan-3-yl) benzoate
CID 122401541
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
bromo benzoate;1-bromo-5-(dibromomethyl)heptane
CID 67631217
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
1-hydroxydecyl benzoate
CID 54112556
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
1-bromoundec-10-enyl benzoate
CID 169432361
decan-4-yl benzoate
CID 13141769
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxoheptan-3-yl) benzoate?
The IUPAC name of (7-bromo-2-oxoheptan-3-yl) benzoate (CID 122401542) is (7-bromo-2-oxoheptan-3-yl) benzoate.
What is the SMILES notation for (7-bromo-2-oxoheptan-3-yl) benzoate?
The canonical SMILES for (7-bromo-2-oxoheptan-3-yl) benzoate is CC(=O)C(CCCCBr)OC(=O)c1ccccc1.
What is the InChIKey of (7-bromo-2-oxoheptan-3-yl) benzoate?
The InChIKey is SXYDIBMJTIXVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-11(16)13(9-5-6-10-15)18-14(17)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3.
What are the key properties of (7-bromo-2-oxoheptan-3-yl) benzoate?
(7-bromo-2-oxoheptan-3-yl) benzoate has a molecular weight of 313.19 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxoheptan-3-yl) benzoate is sourced from PubChem (CID 122401542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).