pentyl 11-amino-2,2,12-trimethyltridecanoate

C21H43NO2 — CID 20518074

IUPACpentyl 11-amino-2,2,12-trimethyltridecanoate
SMILESCCCCCOC(=O)C(C)(C)CCCCCCCCC(N)C(C)C
InChIInChI=1S/C21H43NO2/c1-6-7-14-17-24-20(23)21(4,5)16-13-11-9-8-10-12-15-19(22)18(2)3/h18-19H,6-17,22H2,1-5H3
InChIKeyWEHKWIDKGJQBRZ-UHFFFAOYSA-N
MW341.58 g/mol
LogP5.85
Rot. Bonds15

About pentyl 11-amino-2,2,12-trimethyltridecanoate

pentyl 11-amino-2,2,12-trimethyltridecanoate (PubChem CID 20518074) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is pentyl 11-amino-2,2,12-trimethyltridecanoate.

Molecular Properties

Compound Namepentyl 11-amino-2,2,12-trimethyltridecanoate
PubChem CID20518074
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Namepentyl 11-amino-2,2,12-trimethyltridecanoate
SMILESCCCCCOC(=O)C(C)(C)CCCCCCCCC(N)C(C)C
InChIInChI=1S/C21H43NO2/c1-6-7-14-17-24-20(23)21(4,5)16-13-11-9-8-10-12-15-19(22)18(2)3/h18-19H,6-17,22H2,1-5H3
InChIKeyWEHKWIDKGJQBRZ-UHFFFAOYSA-N
XLogP5.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2,2-dimethylpentanoate
CID 138486216
propyl 2,2-dimethylhexadecanoate
CID 57107993
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
8,14,14-trimethyl-15-oxo-15-(4-pentylnonoxy)pentadecanoic acid
CID 176756076
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
CID 176756129
tridecyl 2,2-dimethylbutanoate
CID 59651442
pentyl 2,2-dimethyl-5-nitrohexanoate
CID 90481750

Frequently Asked Questions

What is the IUPAC name of pentyl 11-amino-2,2,12-trimethyltridecanoate?
The IUPAC name of pentyl 11-amino-2,2,12-trimethyltridecanoate (CID 20518074) is pentyl 11-amino-2,2,12-trimethyltridecanoate.
What is the SMILES notation for pentyl 11-amino-2,2,12-trimethyltridecanoate?
The canonical SMILES for pentyl 11-amino-2,2,12-trimethyltridecanoate is CCCCCOC(=O)C(C)(C)CCCCCCCCC(N)C(C)C.
What is the InChIKey of pentyl 11-amino-2,2,12-trimethyltridecanoate?
The InChIKey is WEHKWIDKGJQBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2/c1-6-7-14-17-24-20(23)21(4,5)16-13-11-9-8-10-12-15-19(22)18(2)3/h18-19H,6-17,22H2,1-5H3.
What are the key properties of pentyl 11-amino-2,2,12-trimethyltridecanoate?
pentyl 11-amino-2,2,12-trimethyltridecanoate has a molecular weight of 341.58 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 11-amino-2,2,12-trimethyltridecanoate is sourced from PubChem (CID 20518074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).