4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine

C43H81NO2 — CID 123635542

IUPAC4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine
SMILESCCCCCC=CCCC(C)CCCCCCCCOC1(OCCCCCCCCC=C(C)CC=CCCCCC)CCNCC1
InChIInChI=1S/C43H81NO2/c1-5-7-9-11-14-20-26-32-42(4)34-28-22-16-18-24-30-40-46-43(35-37-44-38-36-43)45-39-29-23-17-13-15-21-27-33-41(3)31-25-19-12-10-8-6-2/h14,19-20,25,33,42,44H,5-13,15-18,21-24,26-32,34-40H2,1-4H3
InChIKeyWDURUFCCTOYWBQ-UHFFFAOYSA-N
MW644.13 g/mol
LogP13.59
Rot. Bonds33

About 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine

4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine (PubChem CID 123635542) has the molecular formula C43H81NO2 and a molecular weight of 644.13 g/mol. Its IUPAC name is 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine.

Molecular Properties

Compound Name4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine
PubChem CID123635542
Molecular FormulaC43H81NO2
Molecular Weight644.13 g/mol
Exact Mass643.63
IUPAC Name4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine
SMILESCCCCCC=CCCC(C)CCCCCCCCOC1(OCCCCCCCCC=C(C)CC=CCCCCC)CCNCC1
InChIInChI=1S/C43H81NO2/c1-5-7-9-11-14-20-26-32-42(4)34-28-22-16-18-24-30-40-46-43(35-37-44-38-36-43)45-39-29-23-17-13-15-21-27-33-41(3)31-25-19-12-10-8-6-2/h14,19-20,25,33,42,44H,5-13,15-18,21-24,26-32,34-40H2,1-4H3
InChIKeyWDURUFCCTOYWBQ-UHFFFAOYSA-N
XLogP13.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 513.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine
CID 53339366
3-[bis[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine
CID 53339367
4,4-bis[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]piperidine
CID 53340617
3-[1-methyl-4,4-bis[(Z)-octadec-9-enoxy]piperidin-1-ium-1-yl]propan-1-amine
CID 66660986
3-[1-Methyl-4,4-bis(octadec-9-enoxy)piperidin-1-ium-1-yl]propan-1-amine
CID 66660990
3-[[(Z)-dodec-9-enoxy]-[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]piperidine
CID 68274260
4-[octoxy-[(9Z,12Z)-pentadeca-9,12-dienoxy]methyl]piperidine
CID 68274261
4-[Bis(octadeca-9,12-dienoxy)methyl]piperidine
CID 76015152
3-[Bis(octadeca-9,12-dienoxy)methyl]piperidine
CID 76015153
4,4-Bis(octadeca-9,12-dienoxy)piperidine
CID 76015889
1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine
CID 90222132
2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-6-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-2-yl]-N-methylethanamine
CID 118357176

Frequently Asked Questions

What is the IUPAC name of 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine?
The IUPAC name of 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine (CID 123635542) is 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine.
What is the SMILES notation for 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine?
The canonical SMILES for 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine is CCCCCC=CCCC(C)CCCCCCCCOC1(OCCCCCCCCC=C(C)CC=CCCCCC)CCNCC1.
What is the InChIKey of 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine?
The InChIKey is WDURUFCCTOYWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H81NO2/c1-5-7-9-11-14-20-26-32-42(4)34-28-22-16-18-24-30-40-46-43(35-37-44-38-36-43)45-39-29-23-17-13-15-21-27-33-41(3)31-25-19-12-10-8-6-2/h14,19-20,25,33,42,44H,5-13,15-18,21-24,26-32,34-40H2,1-4H3.
What are the key properties of 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine?
4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine has a molecular weight of 644.13 g/mol, XLogP of 13.59, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine is sourced from PubChem (CID 123635542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).