4-chlorohexacosan-7-one

C26H51ClO — CID 163206994

IUPAC4-chlorohexacosan-7-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CCC(Cl)CCC
InChIInChI=1S/C26H51ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(28)24-23-25(27)21-4-2/h25H,3-24H2,1-2H3
InChIKeyWHMRNCKPYOYNGZ-UHFFFAOYSA-N
MW415.15 g/mol
LogP9.78
Rot. Bonds23

About 4-chlorohexacosan-7-one

4-chlorohexacosan-7-one (PubChem CID 163206994) has the molecular formula C26H51ClO and a molecular weight of 415.15 g/mol. Its IUPAC name is 4-chlorohexacosan-7-one.

Molecular Properties

Compound Name4-chlorohexacosan-7-one
PubChem CID163206994
Molecular FormulaC26H51ClO
Molecular Weight415.15 g/mol
Exact Mass414.36
IUPAC Name4-chlorohexacosan-7-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CCC(Cl)CCC
InChIInChI=1S/C26H51ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(28)24-23-25(27)21-4-2/h25H,3-24H2,1-2H3
InChIKeyWHMRNCKPYOYNGZ-UHFFFAOYSA-N
XLogP9.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.15
LogP ≤ 59.78
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

2-chlorohexadecan-5-one
CID 174534085
2-chlorotetradecan-5-one
CID 174533652
nonatriacontane-8,29-dione
CID 150237018
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
4-hydroxyheptadecan-7-one
CID 10934542
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
2-methyltetradecan-5-one
CID 19931308
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of 4-chlorohexacosan-7-one?
The IUPAC name of 4-chlorohexacosan-7-one (CID 163206994) is 4-chlorohexacosan-7-one.
What is the SMILES notation for 4-chlorohexacosan-7-one?
The canonical SMILES for 4-chlorohexacosan-7-one is CCCCCCCCCCCCCCCCCCCC(=O)CCC(Cl)CCC.
What is the InChIKey of 4-chlorohexacosan-7-one?
The InChIKey is WHMRNCKPYOYNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(28)24-23-25(27)21-4-2/h25H,3-24H2,1-2H3.
What are the key properties of 4-chlorohexacosan-7-one?
4-chlorohexacosan-7-one has a molecular weight of 415.15 g/mol, XLogP of 9.78, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorohexacosan-7-one is sourced from PubChem (CID 163206994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).