heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate

C25H45NO4 — CID 91716860

IUPACheptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate
SMILESC#CCOC(=O)N(CC)CC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H45NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23-26(6-3)25(28)30-21-5-2/h2H,4,6-23H2,1,3H3
InChIKeyMFJCMPLTQHLUKH-UHFFFAOYSA-N
MW423.64 g/mol
LogP6.49
Rot. Bonds20

About heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate

heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate (PubChem CID 91716860) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate.

Molecular Properties

Compound Nameheptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate
PubChem CID91716860
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Nameheptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate
SMILESC#CCOC(=O)N(CC)CC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H45NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23-26(6-3)25(28)30-21-5-2/h2H,4,6-23H2,1,3H3
InChIKeyMFJCMPLTQHLUKH-UHFFFAOYSA-N
XLogP6.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate
CID 91723067
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
undecyl 2-[ethyl(2-methylpropoxycarbonyl)amino]acetate
CID 91722849
butyl 2-[ethoxycarbonyl(ethyl)amino]acetate
CID 91714262
octyl 2-[ethyl-[2-[ethyl(2-methoxyethoxycarbonyl)amino]acetyl]amino]acetate
CID 91723566
hexyl prop-2-ynyl carbonate
CID 22074798
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91698197
1-O-nonyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91701223

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate?
The IUPAC name of heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate (CID 91716860) is heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate.
What is the SMILES notation for heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate?
The canonical SMILES for heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate is C#CCOC(=O)N(CC)CC(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate?
The InChIKey is MFJCMPLTQHLUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23-26(6-3)25(28)30-21-5-2/h2H,4,6-23H2,1,3H3.
What are the key properties of heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate?
heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate has a molecular weight of 423.64 g/mol, XLogP of 6.49, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[ethyl(prop-2-ynoxycarbonyl)amino]acetate is sourced from PubChem (CID 91716860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).