tridecyl 3-bromopropanoate

C16H31BrO2 — CID 164886492

IUPACtridecyl 3-bromopropanoate
SMILESCCCCCCCCCCCCCOC(=O)CCBr
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16(18)13-14-17/h2-15H2,1H3
InChIKeyKXQPOZABSRKTCZ-UHFFFAOYSA-N
MW335.33 g/mol
LogP5.63
Rot. Bonds14

About tridecyl 3-bromopropanoate

tridecyl 3-bromopropanoate (PubChem CID 164886492) has the molecular formula C16H31BrO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is tridecyl 3-bromopropanoate.

Molecular Properties

Compound Nametridecyl 3-bromopropanoate
PubChem CID164886492
Molecular FormulaC16H31BrO2
Molecular Weight335.33 g/mol
Exact Mass334.15
IUPAC Nametridecyl 3-bromopropanoate
SMILESCCCCCCCCCCCCCOC(=O)CCBr
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16(18)13-14-17/h2-15H2,1H3
InChIKeyKXQPOZABSRKTCZ-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 55.63
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

nonyl 7-bromoheptanoate
CID 167312747
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448

Frequently Asked Questions

What is the IUPAC name of tridecyl 3-bromopropanoate?
The IUPAC name of tridecyl 3-bromopropanoate (CID 164886492) is tridecyl 3-bromopropanoate.
What is the SMILES notation for tridecyl 3-bromopropanoate?
The canonical SMILES for tridecyl 3-bromopropanoate is CCCCCCCCCCCCCOC(=O)CCBr.
What is the InChIKey of tridecyl 3-bromopropanoate?
The InChIKey is KXQPOZABSRKTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16(18)13-14-17/h2-15H2,1H3.
What are the key properties of tridecyl 3-bromopropanoate?
tridecyl 3-bromopropanoate has a molecular weight of 335.33 g/mol, XLogP of 5.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 3-bromopropanoate is sourced from PubChem (CID 164886492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).