9-(bromomethyl)pentacosan-7-one

C26H51BrO — CID 57284999

IUPAC9-(bromomethyl)pentacosan-7-one
SMILESCCCCCCCCCCCCCCCCC(CBr)CC(=O)CCCCCC
InChIInChI=1S/C26H51BrO/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25(24-27)23-26(28)22-20-8-6-4-2/h25H,3-24H2,1-2H3
InChIKeyYUYACRRPNWGCLD-UHFFFAOYSA-N
MW459.60 g/mol
LogP9.80
Rot. Bonds23

About 9-(bromomethyl)pentacosan-7-one

9-(bromomethyl)pentacosan-7-one (PubChem CID 57284999) has the molecular formula C26H51BrO and a molecular weight of 459.60 g/mol. Its IUPAC name is 9-(bromomethyl)pentacosan-7-one.

Molecular Properties

Compound Name9-(bromomethyl)pentacosan-7-one
PubChem CID57284999
Molecular FormulaC26H51BrO
Molecular Weight459.60 g/mol
Exact Mass458.31
IUPAC Name9-(bromomethyl)pentacosan-7-one
SMILESCCCCCCCCCCCCCCCCC(CBr)CC(=O)CCCCCC
InChIInChI=1S/C26H51BrO/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25(24-27)23-26(28)22-20-8-6-4-2/h25H,3-24H2,1-2H3
InChIKeyYUYACRRPNWGCLD-UHFFFAOYSA-N
XLogP9.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

23-dodecylpentatriacontan-12-one
CID 140659228
1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one
CID 171836856
11-hydroxynonadecan-9-one
CID 100944351
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
12-methylhenicosan-10-one
CID 71761778
6-hydroxypentacosan-8-one
CID 131751819
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonatriacontane-8,29-dione
CID 150237018
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of 9-(bromomethyl)pentacosan-7-one?
The IUPAC name of 9-(bromomethyl)pentacosan-7-one (CID 57284999) is 9-(bromomethyl)pentacosan-7-one.
What is the SMILES notation for 9-(bromomethyl)pentacosan-7-one?
The canonical SMILES for 9-(bromomethyl)pentacosan-7-one is CCCCCCCCCCCCCCCCC(CBr)CC(=O)CCCCCC.
What is the InChIKey of 9-(bromomethyl)pentacosan-7-one?
The InChIKey is YUYACRRPNWGCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51BrO/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25(24-27)23-26(28)22-20-8-6-4-2/h25H,3-24H2,1-2H3.
What are the key properties of 9-(bromomethyl)pentacosan-7-one?
9-(bromomethyl)pentacosan-7-one has a molecular weight of 459.60 g/mol, XLogP of 9.80, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(bromomethyl)pentacosan-7-one is sourced from PubChem (CID 57284999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).