pentacosan-13-yl 8-bromooctanoate

C33H65BrO2 — CID 166534188

IUPACpentacosan-13-yl 8-bromooctanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)OC(=O)CCCCCCCBr
InChIInChI=1S/C33H65BrO2/c1-3-5-7-9-11-13-15-17-20-24-28-32(36-33(35)30-26-22-19-23-27-31-34)29-25-21-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3
InChIKeyHTAVWYGBJOZHFL-UHFFFAOYSA-N
MW573.79 g/mol
LogP12.26
Rot. Bonds30

About pentacosan-13-yl 8-bromooctanoate

pentacosan-13-yl 8-bromooctanoate (PubChem CID 166534188) has the molecular formula C33H65BrO2 and a molecular weight of 573.79 g/mol. Its IUPAC name is pentacosan-13-yl 8-bromooctanoate.

Molecular Properties

Compound Namepentacosan-13-yl 8-bromooctanoate
PubChem CID166534188
Molecular FormulaC33H65BrO2
Molecular Weight573.79 g/mol
Exact Mass572.42
IUPAC Namepentacosan-13-yl 8-bromooctanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)OC(=O)CCCCCCCBr
InChIInChI=1S/C33H65BrO2/c1-3-5-7-9-11-13-15-17-20-24-28-32(36-33(35)30-26-22-19-23-27-31-34)29-25-21-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3
InChIKeyHTAVWYGBJOZHFL-UHFFFAOYSA-N
XLogP12.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 512.26
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
tridecan-4-yl 6-bromohexanoate
CID 534934
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
undecan-5-yl hexanoate
CID 89466850

Frequently Asked Questions

What is the IUPAC name of pentacosan-13-yl 8-bromooctanoate?
The IUPAC name of pentacosan-13-yl 8-bromooctanoate (CID 166534188) is pentacosan-13-yl 8-bromooctanoate.
What is the SMILES notation for pentacosan-13-yl 8-bromooctanoate?
The canonical SMILES for pentacosan-13-yl 8-bromooctanoate is CCCCCCCCCCCCC(CCCCCCCCCCCC)OC(=O)CCCCCCCBr.
What is the InChIKey of pentacosan-13-yl 8-bromooctanoate?
The InChIKey is HTAVWYGBJOZHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65BrO2/c1-3-5-7-9-11-13-15-17-20-24-28-32(36-33(35)30-26-22-19-23-27-31-34)29-25-21-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3.
What are the key properties of pentacosan-13-yl 8-bromooctanoate?
pentacosan-13-yl 8-bromooctanoate has a molecular weight of 573.79 g/mol, XLogP of 12.26, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosan-13-yl 8-bromooctanoate is sourced from PubChem (CID 166534188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).