2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate

C35H71NO4 — CID 10303410

IUPAC2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate
SMILESCCCCCCCCCCCCCCOCC(COC(=O)CN(C)C)OCCCCCCCCCCCCCC
InChIInChI=1S/C35H71NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-38-32-34(33-40-35(37)31-36(3)4)39-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-33H2,1-4H3
InChIKeyXMKWEVGMHZAYNW-UHFFFAOYSA-N
MW569.96 g/mol
LogP9.90
Rot. Bonds33

About 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate

2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate (PubChem CID 10303410) has the molecular formula C35H71NO4 and a molecular weight of 569.96 g/mol. Its IUPAC name is 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate
PubChem CID10303410
Molecular FormulaC35H71NO4
Molecular Weight569.96 g/mol
Exact Mass569.54
IUPAC Name2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate
SMILESCCCCCCCCCCCCCCOCC(COC(=O)CN(C)C)OCCCCCCCCCCCCCC
InChIInChI=1S/C35H71NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-38-32-34(33-40-35(37)31-36(3)4)39-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-33H2,1-4H3
InChIKeyXMKWEVGMHZAYNW-UHFFFAOYSA-N
XLogP9.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 59.90
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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Frequently Asked Questions

What is the IUPAC name of 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate?
The IUPAC name of 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate (CID 10303410) is 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate.
What is the SMILES notation for 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate?
The canonical SMILES for 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate is CCCCCCCCCCCCCCOCC(COC(=O)CN(C)C)OCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate?
The InChIKey is XMKWEVGMHZAYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-38-32-34(33-40-35(37)31-36(3)4)39-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-33H2,1-4H3.
What are the key properties of 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate?
2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate has a molecular weight of 569.96 g/mol, XLogP of 9.90, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(tetradecoxy)propyl 2-(dimethylamino)acetate is sourced from PubChem (CID 10303410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).