6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate

C38H69NO6 — CID 167523648

IUPAC6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
SMILESCC/C=C/C/C=C/CCOC(CCC(=O)OCCCCCCN(CCCCO)CCCCCCO)OCC/C=C/C/C=C/CC
InChIInChI=1S/C38H69NO6/c1-3-5-7-9-11-16-25-35-44-38(45-36-26-17-12-10-8-6-4-2)28-27-37(42)43-34-24-18-14-20-30-39(31-21-23-33-41)29-19-13-15-22-32-40/h5-8,11-12,16-17,38,40-41H,3-4,9-10,13-15,18-36H2,1-2H3/b7-5+,8-6+,16-11+,17-12+
InChIKeyYMKFNPYEYPIIHN-KZODPVJVSA-N
MW635.97 g/mol
LogP8.46
Rot. Bonds34

About 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate

6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate (PubChem CID 167523648) has the molecular formula C38H69NO6 and a molecular weight of 635.97 g/mol. Its IUPAC name is 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate.

Molecular Properties

Compound Name6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
PubChem CID167523648
Molecular FormulaC38H69NO6
Molecular Weight635.97 g/mol
Exact Mass635.51
IUPAC Name6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
SMILESCC/C=C/C/C=C/CCOC(CCC(=O)OCCCCCCN(CCCCO)CCCCCCO)OCC/C=C/C/C=C/CC
InChIInChI=1S/C38H69NO6/c1-3-5-7-9-11-16-25-35-44-38(45-36-26-17-12-10-8-6-4-2)28-27-37(42)43-34-24-18-14-20-30-39(31-21-23-33-41)29-19-13-15-22-32-40/h5-8,11-12,16-17,38,40-41H,3-4,9-10,13-15,18-36H2,1-2H3/b7-5+,8-6+,16-11+,17-12+
InChIKeyYMKFNPYEYPIIHN-KZODPVJVSA-N
XLogP8.46
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.97
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate with MolForge

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Related Compounds

4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552618
6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523667
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
CID 164552330
[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
CID 164552312
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
CID 178033106

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate?
The IUPAC name of 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate (CID 167523648) is 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate.
What is the SMILES notation for 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate?
The canonical SMILES for 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate is CC/C=C/C/C=C/CCOC(CCC(=O)OCCCCCCN(CCCCO)CCCCCCO)OCC/C=C/C/C=C/CC.
What is the InChIKey of 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate?
The InChIKey is YMKFNPYEYPIIHN-KZODPVJVSA-N. The full InChI is InChI=1S/C38H69NO6/c1-3-5-7-9-11-16-25-35-44-38(45-36-26-17-12-10-8-6-4-2)28-27-37(42)43-34-24-18-14-20-30-39(31-21-23-33-41)29-19-13-15-22-32-40/h5-8,11-12,16-17,38,40-41H,3-4,9-10,13-15,18-36H2,1-2H3/b7-5+,8-6+,16-11+,17-12+.
What are the key properties of 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate?
6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate has a molecular weight of 635.97 g/mol, XLogP of 8.46, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate is sourced from PubChem (CID 167523648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).