(3,4-dibromophenyl)methyl tetradecanoate

C21H32Br2O2 — CID 23119739

IUPAC(3,4-dibromophenyl)methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCc1ccc(Br)c(Br)c1
InChIInChI=1S/C21H32Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)25-17-18-14-15-19(22)20(23)16-18/h14-16H,2-13,17H2,1H3
InChIKeyIUOSPIUPQLCHEZ-UHFFFAOYSA-N
MW476.29 g/mol
LogP7.96
Rot. Bonds14

About (3,4-dibromophenyl)methyl tetradecanoate

(3,4-dibromophenyl)methyl tetradecanoate (PubChem CID 23119739) has the molecular formula C21H32Br2O2 and a molecular weight of 476.29 g/mol. Its IUPAC name is (3,4-dibromophenyl)methyl tetradecanoate.

Molecular Properties

Compound Name(3,4-dibromophenyl)methyl tetradecanoate
PubChem CID23119739
Molecular FormulaC21H32Br2O2
Molecular Weight476.29 g/mol
Exact Mass474.08
IUPAC Name(3,4-dibromophenyl)methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCc1ccc(Br)c(Br)c1
InChIInChI=1S/C21H32Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)25-17-18-14-15-19(22)20(23)16-18/h14-16H,2-13,17H2,1H3
InChIKeyIUOSPIUPQLCHEZ-UHFFFAOYSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.29
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
(4-propylphenyl)methyl decanoate
CID 23119708
benzyl heptadecanoate
CID 522569
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(4-ethoxy-3-methoxyphenyl)methyl hexanoate
CID 78841902

Frequently Asked Questions

What is the IUPAC name of (3,4-dibromophenyl)methyl tetradecanoate?
The IUPAC name of (3,4-dibromophenyl)methyl tetradecanoate (CID 23119739) is (3,4-dibromophenyl)methyl tetradecanoate.
What is the SMILES notation for (3,4-dibromophenyl)methyl tetradecanoate?
The canonical SMILES for (3,4-dibromophenyl)methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCc1ccc(Br)c(Br)c1.
What is the InChIKey of (3,4-dibromophenyl)methyl tetradecanoate?
The InChIKey is IUOSPIUPQLCHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)25-17-18-14-15-19(22)20(23)16-18/h14-16H,2-13,17H2,1H3.
What are the key properties of (3,4-dibromophenyl)methyl tetradecanoate?
(3,4-dibromophenyl)methyl tetradecanoate has a molecular weight of 476.29 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibromophenyl)methyl tetradecanoate is sourced from PubChem (CID 23119739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).