21-chlorotricosanoic acid

C23H45ClO2 — CID 88635838

IUPAC21-chlorotricosanoic acid
SMILESCCC(Cl)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H45ClO2/c1-2-22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23(25)26/h22H,2-21H2,1H3,(H,25,26)
InChIKeyOECHOZJWZVPTIR-UHFFFAOYSA-N
MW389.06 g/mol
LogP8.50
Rot. Bonds21

About 21-chlorotricosanoic acid

21-chlorotricosanoic acid (PubChem CID 88635838) has the molecular formula C23H45ClO2 and a molecular weight of 389.06 g/mol. Its IUPAC name is 21-chlorotricosanoic acid.

Molecular Properties

Compound Name21-chlorotricosanoic acid
PubChem CID88635838
Molecular FormulaC23H45ClO2
Molecular Weight389.06 g/mol
Exact Mass388.31
IUPAC Name21-chlorotricosanoic acid
SMILESCCC(Cl)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H45ClO2/c1-2-22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23(25)26/h22H,2-21H2,1H3,(H,25,26)
InChIKeyOECHOZJWZVPTIR-UHFFFAOYSA-N
XLogP8.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.06
LogP ≤ 58.50
H-Bond Donors ≤ 51
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

3-chloroheptane;hexanedioic acid
CID 175529781
15-chlorooctadecanoic acid
CID 101278160
methyl 9-chloroundecanoate
CID 12772138
(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
(9R,10R)-9,10-dichlorotetradecanoic acid
CID 101341921
15-hydroxyheptadecanoic acid
CID 14454507
(18R)-18-methylicosanoic acid
CID 71587706
azane;7-ethyloctadecanedioic acid
CID 173365453
27-hydroxynonacosanoic acid
CID 169277027
2-ethylhexadecanedioic acid
CID 88785674
(19R,20R)-19,20-dihydroxydocosanoic acid
CID 131704445
6-chloro-8-sulfanyloctanoic acid
CID 19381316

Frequently Asked Questions

What is the IUPAC name of 21-chlorotricosanoic acid?
The IUPAC name of 21-chlorotricosanoic acid (CID 88635838) is 21-chlorotricosanoic acid.
What is the SMILES notation for 21-chlorotricosanoic acid?
The canonical SMILES for 21-chlorotricosanoic acid is CCC(Cl)CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-chlorotricosanoic acid?
The InChIKey is OECHOZJWZVPTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45ClO2/c1-2-22(24)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23(25)26/h22H,2-21H2,1H3,(H,25,26).
What are the key properties of 21-chlorotricosanoic acid?
21-chlorotricosanoic acid has a molecular weight of 389.06 g/mol, XLogP of 8.50, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chlorotricosanoic acid is sourced from PubChem (CID 88635838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).