[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate

C51H93NO4 — CID 166495472

IUPAC[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)CC1CCC(OC(=O)C2CCN(C)CC2)C1
InChIInChI=1S/C51H93NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)55-50(53)45-46-38-39-49(44-46)56-51(54)47-40-42-52(3)43-41-47/h18-21,46-49H,4-17,22-45H2,1-3H3/b20-18-,21-19-
InChIKeyFICJZBLUJSLCEP-AUYXYSRISA-N
MW784.31 g/mol
LogP15.20
Rot. Bonds37

About [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate

[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate (PubChem CID 166495472) has the molecular formula C51H93NO4 and a molecular weight of 784.31 g/mol. Its IUPAC name is [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
PubChem CID166495472
Molecular FormulaC51H93NO4
Molecular Weight784.31 g/mol
Exact Mass783.71
IUPAC Name[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)CC1CCC(OC(=O)C2CCN(C)CC2)C1
InChIInChI=1S/C51H93NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)55-50(53)45-46-38-39-49(44-46)56-51(54)47-40-42-52(3)43-41-47/h18-21,46-49H,4-17,22-45H2,1-3H3/b20-18-,21-19-
InChIKeyFICJZBLUJSLCEP-AUYXYSRISA-N
XLogP15.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.31
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495551
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
CID 166495409
[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate
CID 22555016
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495500

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?
The IUPAC name of [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate (CID 166495472) is [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?
The canonical SMILES for [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)CC1CCC(OC(=O)C2CCN(C)CC2)C1.
What is the InChIKey of [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?
The InChIKey is FICJZBLUJSLCEP-AUYXYSRISA-N. The full InChI is InChI=1S/C51H93NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)55-50(53)45-46-38-39-49(44-46)56-51(54)47-40-42-52(3)43-41-47/h18-21,46-49H,4-17,22-45H2,1-3H3/b20-18-,21-19-.
What are the key properties of [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?
[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate has a molecular weight of 784.31 g/mol, XLogP of 15.20, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 166495472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).