2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate

C36H63NO2 — CID 155605349

IUPAC2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate
SMILESCCCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C36H63NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-35(38)39-36(2,3)34-30-32-37-33-31-34/h34,37H,4-17,22-33H2,1-3H3
InChIKeyLJGBBBISSKORSR-UHFFFAOYSA-N
MW541.91 g/mol
LogP9.92
Rot. Bonds23

About 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate

2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate (PubChem CID 155605349) has the molecular formula C36H63NO2 and a molecular weight of 541.91 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate
PubChem CID155605349
Molecular FormulaC36H63NO2
Molecular Weight541.91 g/mol
Exact Mass541.49
IUPAC Name2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate
SMILESCCCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C36H63NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-35(38)39-36(2,3)34-30-32-37-33-31-34/h34,37H,4-17,22-33H2,1-3H3
InChIKeyLJGBBBISSKORSR-UHFFFAOYSA-N
XLogP9.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.91
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-4-ylpropan-2-yl heptanoate
CID 155075502
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
2-piperidin-4-ylpropan-2-yl 6-bromohexanoate
CID 155605241
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
bis(2-piperidin-4-ylpropan-2-yl) 2,2-dimethylpentanedioate
CID 155075566
2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 155075563
2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate
CID 167316266
2-piperidin-4-ylpropan-2-yl 5-phenylpentanoate
CID 155076614
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
2-piperidin-4-ylpropan-2-yl 4-(4-bromophenyl)butanoate
CID 155605361
trimethylsilyl tricosa-10,12-diynoate
CID 91696389

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate (CID 155605349) is 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate is CCCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate?
The InChIKey is LJGBBBISSKORSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-35(38)39-36(2,3)34-30-32-37-33-31-34/h34,37H,4-17,22-33H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate?
2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate has a molecular weight of 541.91 g/mol, XLogP of 9.92, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl octacosa-10,12-diynoate is sourced from PubChem (CID 155605349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).