3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol

C54H106N2O3 — CID 177148784

IUPAC3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol
SMILESC=C(OCCCCCCC1CN(CCCO)CC(CCCCCCOC(=C)C(CCCCCCCC)CC(C)CCCC)N1)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C54H106N2O3/c1-8-12-16-19-21-28-37-51(36-27-18-14-10-3)49(6)58-43-32-25-23-30-39-53-46-56(41-34-42-57)47-54(55-53)40-31-24-26-33-44-59-50(7)52(45-48(5)35-15-11-4)38-29-22-20-17-13-9-2/h48,51-55,57H,6-47H2,1-5H3
InChIKeyKLWVFVVDNBUGPP-UHFFFAOYSA-N
MW831.45 g/mol
LogP15.89
Rot. Bonds45

About 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol

3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol (PubChem CID 177148784) has the molecular formula C54H106N2O3 and a molecular weight of 831.45 g/mol. Its IUPAC name is 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol
PubChem CID177148784
Molecular FormulaC54H106N2O3
Molecular Weight831.45 g/mol
Exact Mass830.82
IUPAC Name3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol
SMILESC=C(OCCCCCCC1CN(CCCO)CC(CCCCCCOC(=C)C(CCCCCCCC)CC(C)CCCC)N1)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C54H106N2O3/c1-8-12-16-19-21-28-37-51(36-27-18-14-10-3)49(6)58-43-32-25-23-30-39-53-46-56(41-34-42-57)47-54(55-53)40-31-24-26-33-44-59-50(7)52(45-48(5)35-15-11-4)38-29-22-20-17-13-9-2/h48,51-55,57H,6-47H2,1-5H3
InChIKeyKLWVFVVDNBUGPP-UHFFFAOYSA-N
XLogP15.89
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.45
LogP ≤ 515.89
H-Bond Donors ≤ 52
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-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate
CID 177148800
6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane
CID 177148751
6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
CID 176617188
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate
CID 170567551
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
CID 171074034
(7R,9S)-7,9-dimethylhexadecan-1-ol
CID 11196523
2-butyl-4-methylundecanoic acid
CID 170848284

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol (CID 177148784) is 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol is C=C(OCCCCCCC1CN(CCCO)CC(CCCCCCOC(=C)C(CCCCCCCC)CC(C)CCCC)N1)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol?
The InChIKey is KLWVFVVDNBUGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106N2O3/c1-8-12-16-19-21-28-37-51(36-27-18-14-10-3)49(6)58-43-32-25-23-30-39-53-46-56(41-34-42-57)47-54(55-53)40-31-24-26-33-44-59-50(7)52(45-48(5)35-15-11-4)38-29-22-20-17-13-9-2/h48,51-55,57H,6-47H2,1-5H3.
What are the key properties of 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol?
3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol has a molecular weight of 831.45 g/mol, XLogP of 15.89, 45 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 177148784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).