4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate

C52H89NO9 — CID 164552762

IUPAC4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate
SMILESCCC/C=C/COC(CCCCC(=O)OCCCCN(CCO)CCCCOC(=O)CCCCC(OCCC#CCCCC)OCCC#CCCCC)OCCC#CCCCC
InChIInChI=1S/C52H89NO9/c1-5-9-13-17-20-30-46-60-51(59-45-29-16-12-8-4)37-25-23-35-49(55)57-43-33-27-39-53(41-42-54)40-28-34-44-58-50(56)36-24-26-38-52(61-47-31-21-18-14-10-6-2)62-48-32-22-19-15-11-7-3/h16,29,51-52,54H,5-15,23-28,30-48H2,1-4H3/b29-16+
InChIKeyRDUSJPJGNHUTEZ-MUFRIFMGSA-N
MW872.28 g/mol
LogP10.87
Rot. Bonds42

About 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate

4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate (PubChem CID 164552762) has the molecular formula C52H89NO9 and a molecular weight of 872.28 g/mol. Its IUPAC name is 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate.

Molecular Properties

Compound Name4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate
PubChem CID164552762
Molecular FormulaC52H89NO9
Molecular Weight872.28 g/mol
Exact Mass871.65
IUPAC Name4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate
SMILESCCC/C=C/COC(CCCCC(=O)OCCCCN(CCO)CCCCOC(=O)CCCCC(OCCC#CCCCC)OCCC#CCCCC)OCCC#CCCCC
InChIInChI=1S/C52H89NO9/c1-5-9-13-17-20-30-46-60-51(59-45-29-16-12-8-4)37-25-23-35-49(55)57-43-33-27-39-53(41-42-54)40-28-34-44-58-50(56)36-24-26-38-52(61-47-31-21-18-14-10-6-2)62-48-32-22-19-15-11-7-3/h16,29,51-52,54H,5-15,23-28,30-48H2,1-4H3/b29-16+
InChIKeyRDUSJPJGNHUTEZ-MUFRIFMGSA-N
XLogP10.87
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.28
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate with MolForge

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Related Compounds

6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate
CID 164552250
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
CID 164552312
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
6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate
CID 164552216
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
CID 164552330
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-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate
CID 164552461

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate?
The IUPAC name of 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate (CID 164552762) is 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate.
What is the SMILES notation for 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate?
The canonical SMILES for 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate is CCC/C=C/COC(CCCCC(=O)OCCCCN(CCO)CCCCOC(=O)CCCCC(OCCC#CCCCC)OCCC#CCCCC)OCCC#CCCCC.
What is the InChIKey of 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate?
The InChIKey is RDUSJPJGNHUTEZ-MUFRIFMGSA-N. The full InChI is InChI=1S/C52H89NO9/c1-5-9-13-17-20-30-46-60-51(59-45-29-16-12-8-4)37-25-23-35-49(55)57-43-33-27-39-53(41-42-54)40-28-34-44-58-50(56)36-24-26-38-52(61-47-31-21-18-14-10-6-2)62-48-32-22-19-15-11-7-3/h16,29,51-52,54H,5-15,23-28,30-48H2,1-4H3/b29-16+.
What are the key properties of 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate?
4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate has a molecular weight of 872.28 g/mol, XLogP of 10.87, 42 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(E)-hex-2-enoxy]-6-oct-3-ynoxyhexanoyl]oxybutyl-(2-hydroxyethyl)amino]butyl 6,6-bis(oct-3-ynoxy)hexanoate is sourced from PubChem (CID 164552762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).