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

C16H29NO4 — CID 91713129

IUPACnonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCC
InChIInChI=1S/C16H29NO4/c1-4-6-7-8-9-10-11-13-20-15(18)14-17(3)16(19)21-12-5-2/h5H,2,4,6-14H2,1,3H3
InChIKeyQSNLSJXSMSHQFD-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.53
Rot. Bonds12

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

nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (PubChem CID 91713129) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.

Molecular Properties

Compound Namenonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
PubChem CID91713129
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namenonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCCCCCC
InChIInChI=1S/C16H29NO4/c1-4-6-7-8-9-10-11-13-20-15(18)14-17(3)16(19)21-12-5-2/h5H,2,4,6-14H2,1,3H3
InChIKeyQSNLSJXSMSHQFD-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.53
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 nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The IUPAC name of nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (CID 91713129) is nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.
What is the SMILES notation for nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The canonical SMILES for nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is C=CCOC(=O)N(C)CC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The InChIKey is QSNLSJXSMSHQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-6-7-8-9-10-11-13-20-15(18)14-17(3)16(19)21-12-5-2/h5H,2,4,6-14H2,1,3H3.
What are the key properties of nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate has a molecular weight of 299.41 g/mol, XLogP of 3.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is sourced from PubChem (CID 91713129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).