(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate

C29H47NO2 — CID 167315657

IUPAC(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C29H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(31)32-29(23-25-30-26-24-29)27-20-17-16-18-21-27/h9-10,16-18,20-21,30H,2-8,11-15,19,22-26H2,1H3/b10-9+
InChIKeyRFQUQPDFRJJNSS-MDZDMXLPSA-N
MW441.70 g/mol
LogP7.85
Rot. Bonds17

About (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate

(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate (PubChem CID 167315657) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate
PubChem CID167315657
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Name(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C29H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(31)32-29(23-25-30-26-24-29)27-20-17-16-18-21-27/h9-10,16-18,20-21,30H,2-8,11-15,19,22-26H2,1H3/b10-9+
InChIKeyRFQUQPDFRJJNSS-MDZDMXLPSA-N
XLogP7.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate
CID 71418817
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
phenacyl octadec-6-enoate
CID 71430261
[hydroxy(phenoxy)phosphoryl] octadec-9-enoate
CID 67107887
(4-phenylpiperidin-4-yl) 4-propylbenzoate
CID 167316093
diphenyltin(2+);bis(octadec-9-enoate)
CID 159227048
(Z)-octadec-9-enoyl chloride;toluene
CID 175284175
phenyl heptadec-3-enoate
CID 54292851
ethyl 1-[(Z)-octadec-9-enoyl]-4-phenylpiperidine-4-carboxylate
CID 70387140

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate?
The IUPAC name of (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate (CID 167315657) is (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate?
The InChIKey is RFQUQPDFRJJNSS-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(31)32-29(23-25-30-26-24-29)27-20-17-16-18-21-27/h9-10,16-18,20-21,30H,2-8,11-15,19,22-26H2,1H3/b10-9+.
What are the key properties of (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate?
(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate has a molecular weight of 441.70 g/mol, XLogP of 7.85, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) (E)-octadec-9-enoate is sourced from PubChem (CID 167315657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).