undecyl 2-[methoxycarbonyl(methyl)amino]acetate

C16H31NO4 — CID 91703018

IUPACundecyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C16H31NO4/c1-4-5-6-7-8-9-10-11-12-13-21-15(18)14-17(2)16(19)20-3/h4-14H2,1-3H3
InChIKeyLTGNFPQZDPSINO-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.76
Rot. Bonds12

About undecyl 2-[methoxycarbonyl(methyl)amino]acetate

undecyl 2-[methoxycarbonyl(methyl)amino]acetate (PubChem CID 91703018) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is undecyl 2-[methoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameundecyl 2-[methoxycarbonyl(methyl)amino]acetate
PubChem CID91703018
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameundecyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C16H31NO4/c1-4-5-6-7-8-9-10-11-12-13-21-15(18)14-17(2)16(19)20-3/h4-14H2,1-3H3
InChIKeyLTGNFPQZDPSINO-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.76
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

Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
Prodeconium Bromide
CID 3083817
2-(Hexadecyloxy)-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 44400444
Acetic acid, (diethylamino)oxo-, heptyl ester
CID 3042717
Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
dodecyl-N,N-dimethylaminoacetate
CID 129378
Decyl 2-dimethylaminoacetate
CID 180016
Dodecyl N,N-dimethylalaninate
CID 3025823
L-Alanine, N,N-dimethyl-, dodecyl ester
CID 21149977
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-
CID 3036597
Ethanaminium, 2-(hexadecyloxy)-N,N,N-trimethyl-2-oxo-, chloride
CID 11326397

Frequently Asked Questions

What is the IUPAC name of undecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The IUPAC name of undecyl 2-[methoxycarbonyl(methyl)amino]acetate (CID 91703018) is undecyl 2-[methoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for undecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for undecyl 2-[methoxycarbonyl(methyl)amino]acetate is CCCCCCCCCCCOC(=O)CN(C)C(=O)OC.
What is the InChIKey of undecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The InChIKey is LTGNFPQZDPSINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-4-5-6-7-8-9-10-11-12-13-21-15(18)14-17(2)16(19)20-3/h4-14H2,1-3H3.
What are the key properties of undecyl 2-[methoxycarbonyl(methyl)amino]acetate?
undecyl 2-[methoxycarbonyl(methyl)amino]acetate has a molecular weight of 301.43 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[methoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91703018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).