nonadecan-10-yl 8-bromooctanoate

C27H53BrO2 — CID 176548771

IUPACnonadecan-10-yl 8-bromooctanoate
SMILESCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCBr
InChIInChI=1S/C27H53BrO2/c1-3-5-7-9-11-14-18-22-26(23-19-15-12-10-8-6-4-2)30-27(29)24-20-16-13-17-21-25-28/h26H,3-25H2,1-2H3
InChIKeyUAQOROVPYBZIGR-UHFFFAOYSA-N
MW489.62 g/mol
LogP9.92
Rot. Bonds24

About nonadecan-10-yl 8-bromooctanoate

nonadecan-10-yl 8-bromooctanoate (PubChem CID 176548771) has the molecular formula C27H53BrO2 and a molecular weight of 489.62 g/mol. Its IUPAC name is nonadecan-10-yl 8-bromooctanoate.

Molecular Properties

Compound Namenonadecan-10-yl 8-bromooctanoate
PubChem CID176548771
Molecular FormulaC27H53BrO2
Molecular Weight489.62 g/mol
Exact Mass488.32
IUPAC Namenonadecan-10-yl 8-bromooctanoate
SMILESCCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCBr
InChIInChI=1S/C27H53BrO2/c1-3-5-7-9-11-14-18-22-26(23-19-15-12-10-8-6-4-2)30-27(29)24-20-16-13-17-21-25-28/h26H,3-25H2,1-2H3
InChIKeyUAQOROVPYBZIGR-UHFFFAOYSA-N
XLogP9.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 59.92
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

pentacosan-13-yl 8-bromooctanoate
CID 166534188
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 nonadecan-10-yl 8-bromooctanoate?
The IUPAC name of nonadecan-10-yl 8-bromooctanoate (CID 176548771) is nonadecan-10-yl 8-bromooctanoate.
What is the SMILES notation for nonadecan-10-yl 8-bromooctanoate?
The canonical SMILES for nonadecan-10-yl 8-bromooctanoate is CCCCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCBr.
What is the InChIKey of nonadecan-10-yl 8-bromooctanoate?
The InChIKey is UAQOROVPYBZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53BrO2/c1-3-5-7-9-11-14-18-22-26(23-19-15-12-10-8-6-4-2)30-27(29)24-20-16-13-17-21-25-28/h26H,3-25H2,1-2H3.
What are the key properties of nonadecan-10-yl 8-bromooctanoate?
nonadecan-10-yl 8-bromooctanoate has a molecular weight of 489.62 g/mol, XLogP of 9.92, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-10-yl 8-bromooctanoate is sourced from PubChem (CID 176548771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).