[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate

C39H79NO3 — CID 142378810

IUPAC[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
SMILESCCCCCCCCCC[C@H](O)CCCN(C)CCCCCCCC(=O)O[C@@H](CCCCCCC)CCCCCCCC
InChIInChI=1S/C39H79NO3/c1-5-8-11-14-16-17-20-24-30-37(41)31-29-36-40(4)35-28-23-18-22-27-34-39(42)43-38(32-25-19-13-10-7-3)33-26-21-15-12-9-6-2/h37-38,41H,5-36H2,1-4H3/t37-,38-/m0/s1
InChIKeyGEBDQEUNXLAOMS-UWXQCODUSA-N
MW610.07 g/mol
LogP11.95
Rot. Bonds35

About [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate

[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate (PubChem CID 142378810) has the molecular formula C39H79NO3 and a molecular weight of 610.07 g/mol. Its IUPAC name is [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate.

Molecular Properties

Compound Name[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
PubChem CID142378810
Molecular FormulaC39H79NO3
Molecular Weight610.07 g/mol
Exact Mass609.61
IUPAC Name[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
SMILESCCCCCCCCCC[C@H](O)CCCN(C)CCCCCCCC(=O)O[C@@H](CCCCCCC)CCCCCCCC
InChIInChI=1S/C39H79NO3/c1-5-8-11-14-16-17-20-24-30-37(41)31-29-36-40(4)35-28-23-18-22-27-34-39(42)43-38(32-25-19-13-10-7-3)33-26-21-15-12-9-6-2/h37-38,41H,5-36H2,1-4H3/t37-,38-/m0/s1
InChIKeyGEBDQEUNXLAOMS-UWXQCODUSA-N
XLogP11.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate with MolForge

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Related Compounds

dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
CID 158185605
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581
heptadecan-9-yl hexanoate
CID 163299458
heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
CID 142431594
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(5-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847275

Frequently Asked Questions

What is the IUPAC name of [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate?
The IUPAC name of [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate (CID 142378810) is [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate.
What is the SMILES notation for [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate?
The canonical SMILES for [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate is CCCCCCCCCC[C@H](O)CCCN(C)CCCCCCCC(=O)O[C@@H](CCCCCCC)CCCCCCCC.
What is the InChIKey of [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate?
The InChIKey is GEBDQEUNXLAOMS-UWXQCODUSA-N. The full InChI is InChI=1S/C39H79NO3/c1-5-8-11-14-16-17-20-24-30-37(41)31-29-36-40(4)35-28-23-18-22-27-34-39(42)43-38(32-25-19-13-10-7-3)33-26-21-15-12-9-6-2/h37-38,41H,5-36H2,1-4H3/t37-,38-/m0/s1.
What are the key properties of [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate?
[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate has a molecular weight of 610.07 g/mol, XLogP of 11.95, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate is sourced from PubChem (CID 142378810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).