pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate

C35H69NO4 — CID 170298047

IUPACpentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CN(C)CC(=O)OC(CCCCCCC)CCCCCCC
InChIInChI=1S/C35H69NO4/c1-6-10-14-18-22-26-32(27-23-19-15-11-7-2)39-34(37)30-36(5)31-35(38)40-33(28-24-20-16-12-8-3)29-25-21-17-13-9-4/h32-33H,6-31H2,1-5H3
InChIKeyIQZKFOCLUUGUSO-UHFFFAOYSA-N
MW567.94 g/mol
LogP10.18
Rot. Bonds30

About pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate

pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate (PubChem CID 170298047) has the molecular formula C35H69NO4 and a molecular weight of 567.94 g/mol. Its IUPAC name is pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate.

Molecular Properties

Compound Namepentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
PubChem CID170298047
Molecular FormulaC35H69NO4
Molecular Weight567.94 g/mol
Exact Mass567.52
IUPAC Namepentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CN(C)CC(=O)OC(CCCCCCC)CCCCCCC
InChIInChI=1S/C35H69NO4/c1-6-10-14-18-22-26-32(27-23-19-15-11-7-2)39-34(37)30-36(5)31-35(38)40-33(28-24-20-16-12-8-3)29-25-21-17-13-9-4/h32-33H,6-31H2,1-5H3
InChIKeyIQZKFOCLUUGUSO-UHFFFAOYSA-N
XLogP10.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
heptadecan-9-yl hexanoate
CID 163299458
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377

Frequently Asked Questions

What is the IUPAC name of pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate?
The IUPAC name of pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate (CID 170298047) is pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate.
What is the SMILES notation for pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate?
The canonical SMILES for pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate is CCCCCCCC(CCCCCCC)OC(=O)CN(C)CC(=O)OC(CCCCCCC)CCCCCCC.
What is the InChIKey of pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate?
The InChIKey is IQZKFOCLUUGUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO4/c1-6-10-14-18-22-26-32(27-23-19-15-11-7-2)39-34(37)30-36(5)31-35(38)40-33(28-24-20-16-12-8-3)29-25-21-17-13-9-4/h32-33H,6-31H2,1-5H3.
What are the key properties of pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate?
pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate has a molecular weight of 567.94 g/mol, XLogP of 10.18, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate is sourced from PubChem (CID 170298047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).