2-(3-methylbutyl)pentadecyl 2-iminopropanoate

C23H45NO2 — CID 175594548

IUPAC2-(3-methylbutyl)pentadecyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OCC(CCCCCCCCCCCCC)CCC(C)C
InChIInChI=1S/C23H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(18-17-20(2)3)19-26-23(25)21(4)24/h20,22,24H,5-19H2,1-4H3/b24-21+
InChIKeyAYWNRNNVKLKUFY-DARPEHSRSA-N
MW367.62 g/mol
LogP7.32
Rot. Bonds18

About 2-(3-methylbutyl)pentadecyl 2-iminopropanoate

2-(3-methylbutyl)pentadecyl 2-iminopropanoate (PubChem CID 175594548) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is 2-(3-methylbutyl)pentadecyl 2-iminopropanoate.

Molecular Properties

Compound Name2-(3-methylbutyl)pentadecyl 2-iminopropanoate
PubChem CID175594548
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Name2-(3-methylbutyl)pentadecyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OCC(CCCCCCCCCCCCC)CCC(C)C
InChIInChI=1S/C23H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(18-17-20(2)3)19-26-23(25)21(4)24/h20,22,24H,5-19H2,1-4H3/b24-21+
InChIKeyAYWNRNNVKLKUFY-DARPEHSRSA-N
XLogP7.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
heptyl 2-iminopropanoate
CID 174678170
2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
2-propylundecyl acetate
CID 170849319
2-octyldodecyl hydrogen carbonate
CID 89413986
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-butyloctyl carbamate
CID 22099120
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-decyltetradecyl propanoate
CID 160958817

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)pentadecyl 2-iminopropanoate?
The IUPAC name of 2-(3-methylbutyl)pentadecyl 2-iminopropanoate (CID 175594548) is 2-(3-methylbutyl)pentadecyl 2-iminopropanoate.
What is the SMILES notation for 2-(3-methylbutyl)pentadecyl 2-iminopropanoate?
The canonical SMILES for 2-(3-methylbutyl)pentadecyl 2-iminopropanoate is [H]/N=C(\C)C(=O)OCC(CCCCCCCCCCCCC)CCC(C)C.
What is the InChIKey of 2-(3-methylbutyl)pentadecyl 2-iminopropanoate?
The InChIKey is AYWNRNNVKLKUFY-DARPEHSRSA-N. The full InChI is InChI=1S/C23H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(18-17-20(2)3)19-26-23(25)21(4)24/h20,22,24H,5-19H2,1-4H3/b24-21+.
What are the key properties of 2-(3-methylbutyl)pentadecyl 2-iminopropanoate?
2-(3-methylbutyl)pentadecyl 2-iminopropanoate has a molecular weight of 367.62 g/mol, XLogP of 7.32, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)pentadecyl 2-iminopropanoate is sourced from PubChem (CID 175594548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).