9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate

C39H77NO4 — CID 170567551

IUPAC9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate
SMILESC=C(OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(CC)CCCC)C(CC)CCCC
InChIInChI=1S/C39H77NO4/c1-6-10-28-37(8-3)36(5)43-34-26-20-16-12-14-18-22-30-40(32-24-25-33-41)31-23-19-15-13-17-21-27-35-44-39(42)38(9-4)29-11-7-2/h37-38,41H,5-35H2,1-4H3
InChIKeyCKCZGEYGFRAOSZ-UHFFFAOYSA-N
MW624.05 g/mol
LogP11.03
Rot. Bonds35

About 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate

9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate (PubChem CID 170567551) has the molecular formula C39H77NO4 and a molecular weight of 624.05 g/mol. Its IUPAC name is 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate.

Molecular Properties

Compound Name9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate
PubChem CID170567551
Molecular FormulaC39H77NO4
Molecular Weight624.05 g/mol
Exact Mass623.59
IUPAC Name9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate
SMILESC=C(OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(CC)CCCC)C(CC)CCCC
InChIInChI=1S/C39H77NO4/c1-6-10-28-37(8-3)36(5)43-34-26-20-16-12-14-18-22-30-40(32-24-25-33-41)31-23-19-15-13-17-21-27-35-44-39(42)38(9-4)29-11-7-2/h37-38,41H,5-35H2,1-4H3
InChIKeyCKCZGEYGFRAOSZ-UHFFFAOYSA-N
XLogP11.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
ethyl-[1-[9-[9-(2-ethylhexanoyloxy)nonyl-(4-hydroxybutyl)amino]nonoxy]-1-oxohexan-2-yl]iodanium
CID 170760606
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
CID 168878534
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343

Frequently Asked Questions

What is the IUPAC name of 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate?
The IUPAC name of 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate (CID 170567551) is 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate.
What is the SMILES notation for 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate?
The canonical SMILES for 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate is C=C(OCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(CC)CCCC)C(CC)CCCC.
What is the InChIKey of 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate?
The InChIKey is CKCZGEYGFRAOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO4/c1-6-10-28-37(8-3)36(5)43-34-26-20-16-12-14-18-22-30-40(32-24-25-33-41)31-23-19-15-13-17-21-27-35-44-39(42)38(9-4)29-11-7-2/h37-38,41H,5-35H2,1-4H3.
What are the key properties of 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate?
9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate has a molecular weight of 624.05 g/mol, XLogP of 11.03, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate is sourced from PubChem (CID 170567551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).