2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate

C30H61NO5 — CID 54371323

IUPAC2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(CCO)C(=O)OCC(CC)CCCC
InChIInChI=1S/C30H61NO5/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-24-35-27-29(33)25-31(22-23-32)30(34)36-26-28(6-3)21-8-5-2/h28-29,32-33H,4-27H2,1-3H3
InChIKeyUTKMACFTQZYBFN-UHFFFAOYSA-N
MW515.82 g/mol
LogP7.49
Rot. Bonds27

About 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate

2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate (PubChem CID 54371323) has the molecular formula C30H61NO5 and a molecular weight of 515.82 g/mol. Its IUPAC name is 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate
PubChem CID54371323
Molecular FormulaC30H61NO5
Molecular Weight515.82 g/mol
Exact Mass515.45
IUPAC Name2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(CCO)C(=O)OCC(CC)CCCC
InChIInChI=1S/C30H61NO5/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-24-35-27-29(33)25-31(22-23-32)30(34)36-26-28(6-3)21-8-5-2/h28-29,32-33H,4-27H2,1-3H3
InChIKeyUTKMACFTQZYBFN-UHFFFAOYSA-N
XLogP7.49
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.82
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hexadecoxy-2-hydroxypropyl)-15-hydroxy-N-(2-hydroxyethyl)pentadecanamide
CID 139639964
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
1-[2-hydroxyethyl(methyl)amino]-3-tetradecoxypropan-2-ol
CID 19694651
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921
hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737927
1-[2-(2-ethylhexoxy)ethoxy]decan-2-ol
CID 165350340
2-ethylhexyl pentadecyl carbonate
CID 91693131
2-pentylnonyl N,N-dipropylcarbamate
CID 129131688
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
CID 76968327
N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide
CID 19982435

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate?
The IUPAC name of 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate (CID 54371323) is 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate is CCCCCCCCCCCCCCCCOCC(O)CN(CCO)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate?
The InChIKey is UTKMACFTQZYBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO5/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-24-35-27-29(33)25-31(22-23-32)30(34)36-26-28(6-3)21-8-5-2/h28-29,32-33H,4-27H2,1-3H3.
What are the key properties of 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate?
2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate has a molecular weight of 515.82 g/mol, XLogP of 7.49, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 54371323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).