4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate

C43H81NO7 — CID 142431907

IUPAC4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCOC(=O)/C=C/C(=O)OCCCCCC
InChIInChI=1S/C43H81NO7/c1-4-7-10-13-16-22-29-40(30-23-17-14-11-8-5-2)51-43(48)31-24-18-15-19-25-34-44(36-37-45)35-26-20-21-28-39-50-42(47)33-32-41(46)49-38-27-12-9-6-3/h32-33,40,45H,4-31,34-39H2,1-3H3/b33-32+
InChIKeyWOGIUNGCUZGFCK-ULIFNZDWSA-N
MW724.12 g/mol
LogP10.82
Rot. Bonds39

About 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate

4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate (PubChem CID 142431907) has the molecular formula C43H81NO7 and a molecular weight of 724.12 g/mol. Its IUPAC name is 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate
PubChem CID142431907
Molecular FormulaC43H81NO7
Molecular Weight724.12 g/mol
Exact Mass723.60
IUPAC Name4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCOC(=O)/C=C/C(=O)OCCCCCC
InChIInChI=1S/C43H81NO7/c1-4-7-10-13-16-22-29-40(30-23-17-14-11-8-5-2)51-43(48)31-24-18-15-19-25-34-44(36-37-45)35-26-20-21-28-39-50-42(47)33-32-41(46)49-38-27-12-9-6-3/h32-33,40,45H,4-31,34-39H2,1-3H3/b33-32+
InChIKeyWOGIUNGCUZGFCK-ULIFNZDWSA-N
XLogP10.82
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.12
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806

Frequently Asked Questions

What is the IUPAC name of 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate (CID 142431907) is 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCOC(=O)/C=C/C(=O)OCCCCCC.
What is the InChIKey of 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate?
The InChIKey is WOGIUNGCUZGFCK-ULIFNZDWSA-N. The full InChI is InChI=1S/C43H81NO7/c1-4-7-10-13-16-22-29-40(30-23-17-14-11-8-5-2)51-43(48)31-24-18-15-19-25-34-44(36-37-45)35-26-20-21-28-39-50-42(47)33-32-41(46)49-38-27-12-9-6-3/h32-33,40,45H,4-31,34-39H2,1-3H3/b33-32+.
What are the key properties of 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate?
4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate has a molecular weight of 724.12 g/mol, XLogP of 10.82, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]hexyl] 1-O-hexyl (E)-but-2-enedioate is sourced from PubChem (CID 142431907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).