tridecan-4-yl 6-bromohexanoate

C19H37BrO2 — CID 534934

IUPACtridecan-4-yl 6-bromohexanoate
SMILESCCCCCCCCCC(CCC)OC(=O)CCCCCBr
InChIInChI=1S/C19H37BrO2/c1-3-5-6-7-8-9-11-15-18(14-4-2)22-19(21)16-12-10-13-17-20/h18H,3-17H2,1-2H3
InChIKeyBHMLLSNGUBTJAO-UHFFFAOYSA-N
MW377.41 g/mol
LogP6.79
Rot. Bonds16

About tridecan-4-yl 6-bromohexanoate

tridecan-4-yl 6-bromohexanoate (PubChem CID 534934) has the molecular formula C19H37BrO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is tridecan-4-yl 6-bromohexanoate.

Molecular Properties

Compound Nametridecan-4-yl 6-bromohexanoate
PubChem CID534934
Molecular FormulaC19H37BrO2
Molecular Weight377.41 g/mol
Exact Mass376.20
IUPAC Nametridecan-4-yl 6-bromohexanoate
SMILESCCCCCCCCCC(CCC)OC(=O)CCCCCBr
InChIInChI=1S/C19H37BrO2/c1-3-5-6-7-8-9-11-15-18(14-4-2)22-19(21)16-12-10-13-17-20/h18H,3-17H2,1-2H3
InChIKeyBHMLLSNGUBTJAO-UHFFFAOYSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 56.79
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

nonadecan-10-yl 8-bromooctanoate
CID 176548771
pentacosan-13-yl 8-bromooctanoate
CID 166534188
octan-4-yl octadecanoate
CID 57168711
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
5-bromopentanoic acid;undecan-6-yl 5-bromopentanoate
CID 159910032
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 7-oxooctadecanoate
CID 171774127
henicosan-11-yl 9-oxooctadecanoate
CID 170650514

Frequently Asked Questions

What is the IUPAC name of tridecan-4-yl 6-bromohexanoate?
The IUPAC name of tridecan-4-yl 6-bromohexanoate (CID 534934) is tridecan-4-yl 6-bromohexanoate.
What is the SMILES notation for tridecan-4-yl 6-bromohexanoate?
The canonical SMILES for tridecan-4-yl 6-bromohexanoate is CCCCCCCCCC(CCC)OC(=O)CCCCCBr.
What is the InChIKey of tridecan-4-yl 6-bromohexanoate?
The InChIKey is BHMLLSNGUBTJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37BrO2/c1-3-5-6-7-8-9-11-15-18(14-4-2)22-19(21)16-12-10-13-17-20/h18H,3-17H2,1-2H3.
What are the key properties of tridecan-4-yl 6-bromohexanoate?
tridecan-4-yl 6-bromohexanoate has a molecular weight of 377.41 g/mol, XLogP of 6.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-4-yl 6-bromohexanoate is sourced from PubChem (CID 534934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).