heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

C24H45NO4 — CID 91713163

IUPACheptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23(26)22-25(3)24(27)29-20-5-2/h5H,2,4,6-22H2,1,3H3
InChIKeySEHUSDUMAUOKJP-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.66
Rot. Bonds20

About heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (PubChem CID 91713163) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.

Molecular Properties

Compound Nameheptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
PubChem CID91713163
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Nameheptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23(26)22-25(3)24(27)29-20-5-2/h5H,2,4,6-22H2,1,3H3
InChIKeySEHUSDUMAUOKJP-UHFFFAOYSA-N
XLogP6.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The IUPAC name of heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (CID 91713163) is heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.
What is the SMILES notation for heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The canonical SMILES for heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is C=CCOC(=O)N(C)CC(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The InChIKey is SEHUSDUMAUOKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23(26)22-25(3)24(27)29-20-5-2/h5H,2,4,6-22H2,1,3H3.
What are the key properties of heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate has a molecular weight of 411.63 g/mol, XLogP of 6.66, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is sourced from PubChem (CID 91713163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).