bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate

C56H103NO6 — CID 164730047

IUPACbis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
SMILESCCCCCC(=CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC=C(CCCCC)CCCCC)OC(=O)CCCN1CCCCC1)CCCCC
InChIInChI=1S/C56H103NO6/c1-5-9-24-35-51(36-25-10-6-2)44-49-61-54(58)41-30-21-17-13-15-19-28-39-53(63-56(60)43-34-48-57-46-32-23-33-47-57)40-29-20-16-14-18-22-31-42-55(59)62-50-45-52(37-26-11-7-3)38-27-12-8-4/h44-45,53H,5-43,46-50H2,1-4H3
InChIKeyPVUQZUGPNLHXEH-UHFFFAOYSA-N
MW886.44 g/mol
LogP16.45
Rot. Bonds45

About bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate

bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate (PubChem CID 164730047) has the molecular formula C56H103NO6 and a molecular weight of 886.44 g/mol. Its IUPAC name is bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate.

Molecular Properties

Compound Namebis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
PubChem CID164730047
Molecular FormulaC56H103NO6
Molecular Weight886.44 g/mol
Exact Mass885.78
IUPAC Namebis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
SMILESCCCCCC(=CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC=C(CCCCC)CCCCC)OC(=O)CCCN1CCCCC1)CCCCC
InChIInChI=1S/C56H103NO6/c1-5-9-24-35-51(36-25-10-6-2)44-49-61-54(58)41-30-21-17-13-15-19-28-39-53(63-56(60)43-34-48-57-46-32-23-33-47-57)40-29-20-16-14-18-22-31-42-55(59)62-50-45-52(37-26-11-7-3)38-27-12-8-4/h44-45,53H,5-43,46-50H2,1-4H3
InChIKeyPVUQZUGPNLHXEH-UHFFFAOYSA-N
XLogP16.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.44
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate
CID 166831602
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
icosan-8-yl dodecanoate
CID 175390267
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate?
The IUPAC name of bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate (CID 164730047) is bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate.
What is the SMILES notation for bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate?
The canonical SMILES for bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate is CCCCCC(=CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC=C(CCCCC)CCCCC)OC(=O)CCCN1CCCCC1)CCCCC.
What is the InChIKey of bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate?
The InChIKey is PVUQZUGPNLHXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H103NO6/c1-5-9-24-35-51(36-25-10-6-2)44-49-61-54(58)41-30-21-17-13-15-19-28-39-53(63-56(60)43-34-48-57-46-32-23-33-47-57)40-29-20-16-14-18-22-31-42-55(59)62-50-45-52(37-26-11-7-3)38-27-12-8-4/h44-45,53H,5-43,46-50H2,1-4H3.
What are the key properties of bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate?
bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate has a molecular weight of 886.44 g/mol, XLogP of 16.45, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate is sourced from PubChem (CID 164730047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).