[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

C44H85NO5 — CID 126717587

IUPAC[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H85NO5/c1-4-7-10-13-16-25-32-41-49-43(47)35-28-21-17-23-30-37-45(39-40-46)38-31-24-18-22-29-36-44(48)50-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h25,32,42,46H,4-24,26-31,33-41H2,1-3H3/b32-25-
InChIKeyKLOJLONWZXHJQQ-MKCFTUBBSA-N
MW708.17 g/mol
LogP12.44
Rot. Bonds40

About [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (PubChem CID 126717587) has the molecular formula C44H85NO5 and a molecular weight of 708.17 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
PubChem CID126717587
Molecular FormulaC44H85NO5
Molecular Weight708.17 g/mol
Exact Mass707.64
IUPAC Name[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H85NO5/c1-4-7-10-13-16-25-32-41-49-43(47)35-28-21-17-23-30-37-45(39-40-46)38-31-24-18-22-29-36-44(48)50-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h25,32,42,46H,4-24,26-31,33-41H2,1-3H3/b32-25-
InChIKeyKLOJLONWZXHJQQ-MKCFTUBBSA-N
XLogP12.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.17
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278364
heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate
CID 163381112
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
heptadecan-9-yl 8-[hexyl(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(nonyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(octadecyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(octyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(tetradecyl)amino]octanoate;heptadecan-9-yl 8-[3-hydroxypropyl(nonyl)amino]octanoate
CID 158415318
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155720041
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (CID 126717587) is [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The InChIKey is KLOJLONWZXHJQQ-MKCFTUBBSA-N. The full InChI is InChI=1S/C44H85NO5/c1-4-7-10-13-16-25-32-41-49-43(47)35-28-21-17-23-30-37-45(39-40-46)38-31-24-18-22-29-36-44(48)50-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h25,32,42,46H,4-24,26-31,33-41H2,1-3H3/b32-25-.
What are the key properties of [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate has a molecular weight of 708.17 g/mol, XLogP of 12.44, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 126717587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).