bromo benzoate;1-bromo-5-(dibromomethyl)heptane

C15H20Br4O2 — CID 67631217

IUPACbromo benzoate;1-bromo-5-(dibromomethyl)heptane
SMILESCCC(CCCCBr)C(Br)Br.O=C(OBr)c1ccccc1
InChIInChI=1S/C8H15Br3.C7H5BrO2/c1-2-7(8(10)11)5-3-4-6-9;8-10-7(9)6-4-2-1-3-5-6/h7-8H,2-6H2,1H3;1-5H
InChIKeyOMMAGTZDYLJORY-UHFFFAOYSA-N
MW551.94 g/mol
LogP6.85
Rot. Bonds7

About bromo benzoate;1-bromo-5-(dibromomethyl)heptane

bromo benzoate;1-bromo-5-(dibromomethyl)heptane (PubChem CID 67631217) has the molecular formula C15H20Br4O2 and a molecular weight of 551.94 g/mol. Its IUPAC name is bromo benzoate;1-bromo-5-(dibromomethyl)heptane.

Molecular Properties

Compound Namebromo benzoate;1-bromo-5-(dibromomethyl)heptane
PubChem CID67631217
Molecular FormulaC15H20Br4O2
Molecular Weight551.94 g/mol
Exact Mass547.82
IUPAC Namebromo benzoate;1-bromo-5-(dibromomethyl)heptane
SMILESCCC(CCCCBr)C(Br)Br.O=C(OBr)c1ccccc1
InChIInChI=1S/C8H15Br3.C7H5BrO2/c1-2-7(8(10)11)5-3-4-6-9;8-10-7(9)6-4-2-1-3-5-6/h7-8H,2-6H2,1H3;1-5H
InChIKeyOMMAGTZDYLJORY-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(7-bromo-2-oxoheptan-3-yl) benzoate
CID 122401542
(6-bromo-2-oxohexan-3-yl) benzoate
CID 122401541
octan-3-yl benzoate
CID 12820016
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
2-bromohexanoyl benzenecarboperoxoate
CID 19863301
phenyl 2,6-dibromohexanoate
CID 22111697
4-bromopentyl benzoate
CID 11288720
1-phenylhexyl benzoate
CID 57263824
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
1-hydroxydecyl benzoate
CID 54112556

Frequently Asked Questions

What is the IUPAC name of bromo benzoate;1-bromo-5-(dibromomethyl)heptane?
The IUPAC name of bromo benzoate;1-bromo-5-(dibromomethyl)heptane (CID 67631217) is bromo benzoate;1-bromo-5-(dibromomethyl)heptane.
What is the SMILES notation for bromo benzoate;1-bromo-5-(dibromomethyl)heptane?
The canonical SMILES for bromo benzoate;1-bromo-5-(dibromomethyl)heptane is CCC(CCCCBr)C(Br)Br.O=C(OBr)c1ccccc1.
What is the InChIKey of bromo benzoate;1-bromo-5-(dibromomethyl)heptane?
The InChIKey is OMMAGTZDYLJORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Br3.C7H5BrO2/c1-2-7(8(10)11)5-3-4-6-9;8-10-7(9)6-4-2-1-3-5-6/h7-8H,2-6H2,1H3;1-5H.
What are the key properties of bromo benzoate;1-bromo-5-(dibromomethyl)heptane?
bromo benzoate;1-bromo-5-(dibromomethyl)heptane has a molecular weight of 551.94 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo benzoate;1-bromo-5-(dibromomethyl)heptane is sourced from PubChem (CID 67631217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).