tetradecan-2-yl 6-bromohexanoate

C20H39BrO2 — CID 534466

IUPACtetradecan-2-yl 6-bromohexanoate
SMILESCCCCCCCCCCCCC(C)OC(=O)CCCCCBr
InChIInChI=1S/C20H39BrO2/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)23-20(22)17-14-12-15-18-21/h19H,3-18H2,1-2H3
InChIKeyFYZVSPODIUEZJO-UHFFFAOYSA-N
MW391.43 g/mol
LogP7.18
Rot. Bonds17

About tetradecan-2-yl 6-bromohexanoate

tetradecan-2-yl 6-bromohexanoate (PubChem CID 534466) has the molecular formula C20H39BrO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is tetradecan-2-yl 6-bromohexanoate.

Molecular Properties

Compound Nametetradecan-2-yl 6-bromohexanoate
PubChem CID534466
Molecular FormulaC20H39BrO2
Molecular Weight391.43 g/mol
Exact Mass390.21
IUPAC Nametetradecan-2-yl 6-bromohexanoate
SMILESCCCCCCCCCCCCC(C)OC(=O)CCCCCBr
InChIInChI=1S/C20H39BrO2/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)23-20(22)17-14-12-15-18-21/h19H,3-18H2,1-2H3
InChIKeyFYZVSPODIUEZJO-UHFFFAOYSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 57.18
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

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
CID 165051980
CID 165051980
23-docosanoyloxytetracosanoic acid
CID 133050807
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
29-tetradecanoyloxytriacontanoic acid
CID 175500043
pentan-2-yl tetradecanoate
CID 18676710

Frequently Asked Questions

What is the IUPAC name of tetradecan-2-yl 6-bromohexanoate?
The IUPAC name of tetradecan-2-yl 6-bromohexanoate (CID 534466) is tetradecan-2-yl 6-bromohexanoate.
What is the SMILES notation for tetradecan-2-yl 6-bromohexanoate?
The canonical SMILES for tetradecan-2-yl 6-bromohexanoate is CCCCCCCCCCCCC(C)OC(=O)CCCCCBr.
What is the InChIKey of tetradecan-2-yl 6-bromohexanoate?
The InChIKey is FYZVSPODIUEZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39BrO2/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)23-20(22)17-14-12-15-18-21/h19H,3-18H2,1-2H3.
What are the key properties of tetradecan-2-yl 6-bromohexanoate?
tetradecan-2-yl 6-bromohexanoate has a molecular weight of 391.43 g/mol, XLogP of 7.18, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-2-yl 6-bromohexanoate is sourced from PubChem (CID 534466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).