3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate

C28H51NO3 — CID 154093740

IUPAC3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCC(CCCOC(C)=O)CC1
InChIInChI=1S/C28H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(31)29-23-21-27(22-24-29)19-18-25-32-26(2)30/h10-11,27H,3-9,12-25H2,1-2H3
InChIKeyVYPPMSADPWDMRS-UHFFFAOYSA-N
MW449.72 g/mol
LogP7.61
Rot. Bonds19

About 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate

3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate (PubChem CID 154093740) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate.

Molecular Properties

Compound Name3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate
PubChem CID154093740
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC Name3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCC(CCCOC(C)=O)CC1
InChIInChI=1S/C28H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(31)29-23-21-27(22-24-29)19-18-25-32-26(2)30/h10-11,27H,3-9,12-25H2,1-2H3
InChIKeyVYPPMSADPWDMRS-UHFFFAOYSA-N
XLogP7.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.61
H-Bond Donors ≤ 50
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-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
6-amino-1-(4-butylpiperidin-1-yl)hexan-1-one
CID 170126914
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
octadec-8-enyl acetate
CID 538134
hexadec-8-enyl acetate
CID 538136
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088
1-(4-aminopiperidin-1-yl)nonan-1-one
CID 65449656

Frequently Asked Questions

What is the IUPAC name of 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate?
The IUPAC name of 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate (CID 154093740) is 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate.
What is the SMILES notation for 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate?
The canonical SMILES for 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate is CCCCCCCCC=CCCCCCCCC(=O)N1CCC(CCCOC(C)=O)CC1.
What is the InChIKey of 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate?
The InChIKey is VYPPMSADPWDMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(31)29-23-21-27(22-24-29)19-18-25-32-26(2)30/h10-11,27H,3-9,12-25H2,1-2H3.
What are the key properties of 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate?
3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate has a molecular weight of 449.72 g/mol, XLogP of 7.61, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate is sourced from PubChem (CID 154093740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).