butyl 3-amino-2,2-dimethylheptadecanoate

C23H47NO2 — CID 88632153

IUPACbutyl 3-amino-2,2-dimethylheptadecanoate
SMILESCCCCCCCCCCCCCCC(N)C(C)(C)C(=O)OCCCC
InChIInChI=1S/C23H47NO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3,4)22(25)26-20-8-6-2/h21H,5-20,24H2,1-4H3
InChIKeyQAAUESIOLGLIRQ-UHFFFAOYSA-N
MW369.63 g/mol
LogP6.77
Rot. Bonds18

About butyl 3-amino-2,2-dimethylheptadecanoate

butyl 3-amino-2,2-dimethylheptadecanoate (PubChem CID 88632153) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is butyl 3-amino-2,2-dimethylheptadecanoate.

Molecular Properties

Compound Namebutyl 3-amino-2,2-dimethylheptadecanoate
PubChem CID88632153
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Namebutyl 3-amino-2,2-dimethylheptadecanoate
SMILESCCCCCCCCCCCCCCC(N)C(C)(C)C(=O)OCCCC
InChIInChI=1S/C23H47NO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3,4)22(25)26-20-8-6-2/h21H,5-20,24H2,1-4H3
InChIKeyQAAUESIOLGLIRQ-UHFFFAOYSA-N
XLogP6.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 56.77
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

didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
butyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 151232274
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2-butyldocosanoate
CID 175080024
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
heptadecyl 2,2-dimethylpropanoate
CID 568514
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2,2-dimethylheptadecanoate?
The IUPAC name of butyl 3-amino-2,2-dimethylheptadecanoate (CID 88632153) is butyl 3-amino-2,2-dimethylheptadecanoate.
What is the SMILES notation for butyl 3-amino-2,2-dimethylheptadecanoate?
The canonical SMILES for butyl 3-amino-2,2-dimethylheptadecanoate is CCCCCCCCCCCCCCC(N)C(C)(C)C(=O)OCCCC.
What is the InChIKey of butyl 3-amino-2,2-dimethylheptadecanoate?
The InChIKey is QAAUESIOLGLIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-21(24)23(3,4)22(25)26-20-8-6-2/h21H,5-20,24H2,1-4H3.
What are the key properties of butyl 3-amino-2,2-dimethylheptadecanoate?
butyl 3-amino-2,2-dimethylheptadecanoate has a molecular weight of 369.63 g/mol, XLogP of 6.77, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2,2-dimethylheptadecanoate is sourced from PubChem (CID 88632153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).