3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine

C49H87NO — CID 91083765

IUPAC3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine
SMILESC=CC1(OC2CCCN(C)C2)CCC(CCCCCCCCC=CCC=CCCCCC)(CCCCCCCCC=CCC=CCCCCC)C1
InChIInChI=1S/C49H87NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-48(42-43-49(7-3,46-48)51-47-39-38-44-50(4)45-47)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h7,14-17,20-23,47H,3,5-6,8-13,18-19,24-46H2,1-2,4H3
InChIKeyMCGYRFQHPFPBGQ-UHFFFAOYSA-N
MW706.24 g/mol
LogP15.60
Rot. Bonds33

About 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine

3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine (PubChem CID 91083765) has the molecular formula C49H87NO and a molecular weight of 706.24 g/mol. Its IUPAC name is 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine.

Molecular Properties

Compound Name3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine
PubChem CID91083765
Molecular FormulaC49H87NO
Molecular Weight706.24 g/mol
Exact Mass705.68
IUPAC Name3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine
SMILESC=CC1(OC2CCCN(C)C2)CCC(CCCCCCCCC=CCC=CCCCCC)(CCCCCCCCC=CCC=CCCCCC)C1
InChIInChI=1S/C49H87NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-48(42-43-49(7-3,46-48)51-47-39-38-44-50(4)45-47)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h7,14-17,20-23,47H,3,5-6,8-13,18-19,24-46H2,1-2,4H3
InChIKeyMCGYRFQHPFPBGQ-UHFFFAOYSA-N
XLogP15.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.24
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
CID 58069735
(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine
CID 143992041
(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
CID 58069640
(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]
CID 122435250
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
CID 134387955
1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
CID 129069356
3-[(Z)-hexadec-9-enyl]-1-methyl-3-[(E)-pentadec-9-enyl]azetidine
CID 129083737
(9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 166173098
(3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
CID 149023551

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine?
The IUPAC name of 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine (CID 91083765) is 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine.
What is the SMILES notation for 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine?
The canonical SMILES for 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine is C=CC1(OC2CCCN(C)C2)CCC(CCCCCCCCC=CCC=CCCCCC)(CCCCCCCCC=CCC=CCCCCC)C1.
What is the InChIKey of 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine?
The InChIKey is MCGYRFQHPFPBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H87NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-48(42-43-49(7-3,46-48)51-47-39-38-44-50(4)45-47)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h7,14-17,20-23,47H,3,5-6,8-13,18-19,24-46H2,1-2,4H3.
What are the key properties of 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine?
3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine has a molecular weight of 706.24 g/mol, XLogP of 15.60, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine is sourced from PubChem (CID 91083765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).