2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate

C39H77NO6 — CID 176758962

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(=O)CCC(=O)OCCOCCOCCOC
InChIInChI=1S/C39H77NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-40(31-27-25-23-21-19-17-15-13-11-9-7-5-2)38(41)28-29-39(42)46-37-36-45-35-34-44-33-32-43-3/h4-37H2,1-3H3
InChIKeyBWUBSCWLBRSSMP-UHFFFAOYSA-N
MW656.05 g/mol
LogP10.22
Rot. Bonds38

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate (PubChem CID 176758962) has the molecular formula C39H77NO6 and a molecular weight of 656.05 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate
PubChem CID176758962
Molecular FormulaC39H77NO6
Molecular Weight656.05 g/mol
Exact Mass655.58
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(=O)CCC(=O)OCCOCCOCCOC
InChIInChI=1S/C39H77NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-40(31-27-25-23-21-19-17-15-13-11-9-7-5-2)38(41)28-29-39(42)46-37-36-45-35-34-44-33-32-43-3/h4-37H2,1-3H3
InChIKeyBWUBSCWLBRSSMP-UHFFFAOYSA-N
XLogP10.22
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.05
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(didecylamino)-4-oxobutanoate
CID 176758965
propyl 4-[di(nonyl)amino]-4-oxobutanoate
CID 91703014
4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid
CID 170390222
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N,N-di(tetradecyl)acetamide
CID 163192847
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
4-methylpentyl 4-(diheptylamino)-4-oxobutanoate
CID 91737579
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
2-methoxyethyl octanoate
CID 14009347
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate (CID 176758962) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(=O)CCC(=O)OCCOCCOCCOC.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate?
The InChIKey is BWUBSCWLBRSSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-40(31-27-25-23-21-19-17-15-13-11-9-7-5-2)38(41)28-29-39(42)46-37-36-45-35-34-44-33-32-43-3/h4-37H2,1-3H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate has a molecular weight of 656.05 g/mol, XLogP of 10.22, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate is sourced from PubChem (CID 176758962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).