heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate

C26H51NO4 — CID 91723067

IUPACheptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CN(CC)C(=O)OCCCC
InChIInChI=1S/C26H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-25(28)24-27(6-3)26(29)31-22-8-5-2/h4-24H2,1-3H3
InChIKeyQOQLYOVYGDTAON-UHFFFAOYSA-N
MW441.70 g/mol
LogP7.66
Rot. Bonds22

About heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate

heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate (PubChem CID 91723067) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate.

Molecular Properties

Compound Nameheptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate
PubChem CID91723067
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Nameheptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CN(CC)C(=O)OCCCC
InChIInChI=1S/C26H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-25(28)24-27(6-3)26(29)31-22-8-5-2/h4-24H2,1-3H3
InChIKeyQOQLYOVYGDTAON-UHFFFAOYSA-N
XLogP7.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[ethyl(propoxycarbonyl)amino]acetate
CID 91718812
octadecyl 2-[ethyl(2-methoxyethoxycarbonyl)amino]acetate
CID 91723550
pentyl 2-[ethyl(2-methoxyethoxycarbonyl)amino]acetate
CID 91723541
butyl 2-[ethoxycarbonyl(ethyl)amino]acetate
CID 91714262
octyl 2-[ethyl-[2-[ethyl(2-methoxyethoxycarbonyl)amino]acetyl]amino]acetate
CID 91723566
undecyl 2-[ethyl(2-methylpropoxycarbonyl)amino]acetate
CID 91722849
heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate
CID 91716860
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
butyl 2-(dimethylamino)acetate;methane
CID 157088664
4-methylpentyl 2-[ethyl(2-methoxyethoxycarbonyl)amino]acetate
CID 91723542
1-O-butyl 4-O-heptyl butanedioate
CID 91701655

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate?
The IUPAC name of heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate (CID 91723067) is heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate.
What is the SMILES notation for heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate?
The canonical SMILES for heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate is CCCCCCCCCCCCCCCCCOC(=O)CN(CC)C(=O)OCCCC.
What is the InChIKey of heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate?
The InChIKey is QOQLYOVYGDTAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-25(28)24-27(6-3)26(29)31-22-8-5-2/h4-24H2,1-3H3.
What are the key properties of heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate?
heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate has a molecular weight of 441.70 g/mol, XLogP of 7.66, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate is sourced from PubChem (CID 91723067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).