azane;3-decyl-2,2-dimethyltridecanoic acid

C25H53NO2 — CID 175058079

IUPACazane;3-decyl-2,2-dimethyltridecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)O.N
InChIInChI=1S/C25H50O2.H3N/c1-5-7-9-11-13-15-17-19-21-23(25(3,4)24(26)27)22-20-18-16-14-12-10-8-6-2;/h23H,5-22H2,1-4H3,(H,26,27);1H3
InChIKeyRDSULIVGXYLRFO-UHFFFAOYSA-N
MW399.70 g/mol
LogP8.94
Rot. Bonds20

About azane;3-decyl-2,2-dimethyltridecanoic acid

azane;3-decyl-2,2-dimethyltridecanoic acid (PubChem CID 175058079) has the molecular formula C25H53NO2 and a molecular weight of 399.70 g/mol. Its IUPAC name is azane;3-decyl-2,2-dimethyltridecanoic acid.

Molecular Properties

Compound Nameazane;3-decyl-2,2-dimethyltridecanoic acid
PubChem CID175058079
Molecular FormulaC25H53NO2
Molecular Weight399.70 g/mol
Exact Mass399.41
IUPAC Nameazane;3-decyl-2,2-dimethyltridecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)O.N
InChIInChI=1S/C25H50O2.H3N/c1-5-7-9-11-13-15-17-19-21-23(25(3,4)24(26)27)22-20-18-16-14-12-10-8-6-2;/h23H,5-22H2,1-4H3,(H,26,27);1H3
InChIKeyRDSULIVGXYLRFO-UHFFFAOYSA-N
XLogP8.94
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium
CID 122611275
(2-carboxy-3-decyltetradecan-2-yl)-trimethylazanium
CID 122612624
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
2-(2-tert-butyloctyl)propanedioic acid
CID 139415560
4-tert-butylundecanoic acid
CID 175010843
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of azane;3-decyl-2,2-dimethyltridecanoic acid?
The IUPAC name of azane;3-decyl-2,2-dimethyltridecanoic acid (CID 175058079) is azane;3-decyl-2,2-dimethyltridecanoic acid.
What is the SMILES notation for azane;3-decyl-2,2-dimethyltridecanoic acid?
The canonical SMILES for azane;3-decyl-2,2-dimethyltridecanoic acid is CCCCCCCCCCC(CCCCCCCCCC)C(C)(C)C(=O)O.N.
What is the InChIKey of azane;3-decyl-2,2-dimethyltridecanoic acid?
The InChIKey is RDSULIVGXYLRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2.H3N/c1-5-7-9-11-13-15-17-19-21-23(25(3,4)24(26)27)22-20-18-16-14-12-10-8-6-2;/h23H,5-22H2,1-4H3,(H,26,27);1H3.
What are the key properties of azane;3-decyl-2,2-dimethyltridecanoic acid?
azane;3-decyl-2,2-dimethyltridecanoic acid has a molecular weight of 399.70 g/mol, XLogP of 8.94, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-decyl-2,2-dimethyltridecanoic acid is sourced from PubChem (CID 175058079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).