1-chloropentacosan-7-one

C25H49ClO — CID 162712808

IUPAC1-chloropentacosan-7-one
SMILESCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCl
InChIInChI=1S/C25H49ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27)23-20-17-18-21-24-26/h2-24H2,1H3
InChIKeyIELSKYYNNKZIGT-UHFFFAOYSA-N
MW401.12 g/mol
LogP9.40
Rot. Bonds23

About 1-chloropentacosan-7-one

1-chloropentacosan-7-one (PubChem CID 162712808) has the molecular formula C25H49ClO and a molecular weight of 401.12 g/mol. Its IUPAC name is 1-chloropentacosan-7-one.

Molecular Properties

Compound Name1-chloropentacosan-7-one
PubChem CID162712808
Molecular FormulaC25H49ClO
Molecular Weight401.12 g/mol
Exact Mass400.35
IUPAC Name1-chloropentacosan-7-one
SMILESCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCl
InChIInChI=1S/C25H49ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27)23-20-17-18-21-24-26/h2-24H2,1H3
InChIKeyIELSKYYNNKZIGT-UHFFFAOYSA-N
XLogP9.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 59.40
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

12-chlorododecan-6-one
CID 162712835
1-chlorodecan-4-one
CID 65439314
11-chloroundecan-5-one
CID 162712825
1-chlorononan-3-one
CID 11062938
1-chloropentadecan-3-one
CID 162712829
pentacosane-7,19-dione
CID 139254510
1,15-dichloropentadecan-8-one
CID 175201480
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 1-chloropentacosan-7-one?
The IUPAC name of 1-chloropentacosan-7-one (CID 162712808) is 1-chloropentacosan-7-one.
What is the SMILES notation for 1-chloropentacosan-7-one?
The canonical SMILES for 1-chloropentacosan-7-one is CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCl.
What is the InChIKey of 1-chloropentacosan-7-one?
The InChIKey is IELSKYYNNKZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25(27)23-20-17-18-21-24-26/h2-24H2,1H3.
What are the key properties of 1-chloropentacosan-7-one?
1-chloropentacosan-7-one has a molecular weight of 401.12 g/mol, XLogP of 9.40, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentacosan-7-one is sourced from PubChem (CID 162712808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).