6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate

C47H93NO6 — CID 171564186

IUPAC6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate
SMILESCCCCCCC(CCCC)CCCCC(=O)OCCCCCCNCC(O)CCC(COC(=O)CCCCC(CCCC)CCCCCC)C(O)CC
InChIInChI=1S/C47H93NO6/c1-6-11-15-19-29-41(27-13-8-3)31-21-23-33-46(51)53-38-26-18-17-25-37-48-39-44(49)36-35-43(45(50)10-5)40-54-47(52)34-24-22-32-42(28-14-9-4)30-20-16-12-7-2/h41-45,48-50H,6-40H2,1-5H3
InChIKeyXIEAFNIJCWLWLH-UHFFFAOYSA-N
MW768.26 g/mol
LogP12.43
Rot. Bonds42

About 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate

6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate (PubChem CID 171564186) has the molecular formula C47H93NO6 and a molecular weight of 768.26 g/mol. Its IUPAC name is 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate.

Molecular Properties

Compound Name6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate
PubChem CID171564186
Molecular FormulaC47H93NO6
Molecular Weight768.26 g/mol
Exact Mass767.70
IUPAC Name6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate
SMILESCCCCCCC(CCCC)CCCCC(=O)OCCCCCCNCC(O)CCC(COC(=O)CCCCC(CCCC)CCCCCC)C(O)CC
InChIInChI=1S/C47H93NO6/c1-6-11-15-19-29-41(27-13-8-3)31-21-23-33-46(51)53-38-26-18-17-25-37-48-39-44(49)36-35-43(45(50)10-5)40-54-47(52)34-24-22-32-42(28-14-9-4)30-20-16-12-7-2/h41-45,48-50H,6-40H2,1-5H3
InChIKeyXIEAFNIJCWLWLH-UHFFFAOYSA-N
XLogP12.43
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.26
LogP ≤ 512.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[8-(4-pentylnonanoyloxy)octylamino]octyl 4-pentylnonanoate
CID 168892165
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate
CID 153367784
7-ethylhexadecyl hexanoate
CID 141147025
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
CID 59440017
[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate
CID 91226065
2-[6-[(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid
CID 162786346
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate?
The IUPAC name of 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate (CID 171564186) is 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate.
What is the SMILES notation for 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate?
The canonical SMILES for 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate is CCCCCCC(CCCC)CCCCC(=O)OCCCCCCNCC(O)CCC(COC(=O)CCCCC(CCCC)CCCCCC)C(O)CC.
What is the InChIKey of 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate?
The InChIKey is XIEAFNIJCWLWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO6/c1-6-11-15-19-29-41(27-13-8-3)31-21-23-33-46(51)53-38-26-18-17-25-37-48-39-44(49)36-35-43(45(50)10-5)40-54-47(52)34-24-22-32-42(28-14-9-4)30-20-16-12-7-2/h41-45,48-50H,6-40H2,1-5H3.
What are the key properties of 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate?
6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate has a molecular weight of 768.26 g/mol, XLogP of 12.43, 42 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(6-butyldodecanoyloxymethyl)-2,6-dihydroxyoctyl]amino]hexyl 6-butyldodecanoate is sourced from PubChem (CID 171564186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).