2-(dimethylcarbamoyloxy)ethyl hexadecanoate

C21H41NO4 — CID 157350428

IUPAC2-(dimethylcarbamoyloxy)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOC(=O)N(C)C
InChIInChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)25-18-19-26-21(24)22(2)3/h4-19H2,1-3H3
InChIKeyBHLQZWAKOLIAHH-UHFFFAOYSA-N
MW371.56 g/mol
LogP5.71
Rot. Bonds17

About 2-(dimethylcarbamoyloxy)ethyl hexadecanoate

2-(dimethylcarbamoyloxy)ethyl hexadecanoate (PubChem CID 157350428) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 2-(dimethylcarbamoyloxy)ethyl hexadecanoate.

Molecular Properties

Compound Name2-(dimethylcarbamoyloxy)ethyl hexadecanoate
PubChem CID157350428
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name2-(dimethylcarbamoyloxy)ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOC(=O)N(C)C
InChIInChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)25-18-19-26-21(24)22(2)3/h4-19H2,1-3H3
InChIKeyBHLQZWAKOLIAHH-UHFFFAOYSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.71
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

bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
dotriacontyl N,N-dimethylcarbamate
CID 175802283
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-methoxyethyl octanoate
CID 14009347
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463
nonacosyl tetradecanoate
CID 71598327

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoyloxy)ethyl hexadecanoate?
The IUPAC name of 2-(dimethylcarbamoyloxy)ethyl hexadecanoate (CID 157350428) is 2-(dimethylcarbamoyloxy)ethyl hexadecanoate.
What is the SMILES notation for 2-(dimethylcarbamoyloxy)ethyl hexadecanoate?
The canonical SMILES for 2-(dimethylcarbamoyloxy)ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCOC(=O)N(C)C.
What is the InChIKey of 2-(dimethylcarbamoyloxy)ethyl hexadecanoate?
The InChIKey is BHLQZWAKOLIAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)25-18-19-26-21(24)22(2)3/h4-19H2,1-3H3.
What are the key properties of 2-(dimethylcarbamoyloxy)ethyl hexadecanoate?
2-(dimethylcarbamoyloxy)ethyl hexadecanoate has a molecular weight of 371.56 g/mol, XLogP of 5.71, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoyloxy)ethyl hexadecanoate is sourced from PubChem (CID 157350428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).