3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate

C36H71NO6 — CID 56978139

IUPAC3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate
SMILESCCCCCCCCC(CCOC(=O)OCC)CCC(C)NC(C)CCC(CCCCCCCC)CCOC(=O)OCC
InChIInChI=1S/C36H71NO6/c1-7-11-13-15-17-19-21-33(27-29-42-35(38)40-9-3)25-23-31(5)37-32(6)24-26-34(22-20-18-16-14-12-8-2)28-30-43-36(39)41-10-4/h31-34,37H,7-30H2,1-6H3
InChIKeyLCGNWLJOAQJCJB-UHFFFAOYSA-N
MW613.97 g/mol
LogP10.77
Rot. Bonds30

About 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate

3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate (PubChem CID 56978139) has the molecular formula C36H71NO6 and a molecular weight of 613.97 g/mol. Its IUPAC name is 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate.

Molecular Properties

Compound Name3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate
PubChem CID56978139
Molecular FormulaC36H71NO6
Molecular Weight613.97 g/mol
Exact Mass613.53
IUPAC Name3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate
SMILESCCCCCCCCC(CCOC(=O)OCC)CCC(C)NC(C)CCC(CCCCCCCC)CCOC(=O)OCC
InChIInChI=1S/C36H71NO6/c1-7-11-13-15-17-19-21-33(27-29-42-35(38)40-9-3)25-23-31(5)37-32(6)24-26-34(22-20-18-16-14-12-8-2)28-30-43-36(39)41-10-4/h31-34,37H,7-30H2,1-6H3
InChIKeyLCGNWLJOAQJCJB-UHFFFAOYSA-N
XLogP10.77
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.97
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate?
The IUPAC name of 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate (CID 56978139) is 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate.
What is the SMILES notation for 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate?
The canonical SMILES for 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate is CCCCCCCCC(CCOC(=O)OCC)CCC(C)NC(C)CCC(CCCCCCCC)CCOC(=O)OCC.
What is the InChIKey of 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate?
The InChIKey is LCGNWLJOAQJCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO6/c1-7-11-13-15-17-19-21-33(27-29-42-35(38)40-9-3)25-23-31(5)37-32(6)24-26-34(22-20-18-16-14-12-8-2)28-30-43-36(39)41-10-4/h31-34,37H,7-30H2,1-6H3.
What are the key properties of 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate?
3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate has a molecular weight of 613.97 g/mol, XLogP of 10.77, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2-ethoxycarbonyloxyethyl)tridecan-2-ylamino]butyl]undecyl ethyl carbonate is sourced from PubChem (CID 56978139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).