octyl 1-prop-2-enoylpiperidine-4-carboxylate

C17H29NO3 — CID 91737598

IUPACoctyl 1-prop-2-enoylpiperidine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)OCCCCCCCC)CC1
InChIInChI=1S/C17H29NO3/c1-3-5-6-7-8-9-14-21-17(20)15-10-12-18(13-11-15)16(19)4-2/h4,15H,2-3,5-14H2,1H3
InChIKeyDDLUQKPKLNQCRI-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.31
Rot. Bonds9

About octyl 1-prop-2-enoylpiperidine-4-carboxylate

octyl 1-prop-2-enoylpiperidine-4-carboxylate (PubChem CID 91737598) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is octyl 1-prop-2-enoylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-prop-2-enoylpiperidine-4-carboxylate
PubChem CID91737598
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nameoctyl 1-prop-2-enoylpiperidine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)OCCCCCCCC)CC1
InChIInChI=1S/C17H29NO3/c1-3-5-6-7-8-9-14-21-17(20)15-10-12-18(13-11-15)16(19)4-2/h4,15H,2-3,5-14H2,1H3
InChIKeyDDLUQKPKLNQCRI-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 1-prop-2-enoylpiperidine-4-carboxylate?
The IUPAC name of octyl 1-prop-2-enoylpiperidine-4-carboxylate (CID 91737598) is octyl 1-prop-2-enoylpiperidine-4-carboxylate.
What is the SMILES notation for octyl 1-prop-2-enoylpiperidine-4-carboxylate?
The canonical SMILES for octyl 1-prop-2-enoylpiperidine-4-carboxylate is C=CC(=O)N1CCC(C(=O)OCCCCCCCC)CC1.
What is the InChIKey of octyl 1-prop-2-enoylpiperidine-4-carboxylate?
The InChIKey is DDLUQKPKLNQCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-3-5-6-7-8-9-14-21-17(20)15-10-12-18(13-11-15)16(19)4-2/h4,15H,2-3,5-14H2,1H3.
What are the key properties of octyl 1-prop-2-enoylpiperidine-4-carboxylate?
octyl 1-prop-2-enoylpiperidine-4-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-prop-2-enoylpiperidine-4-carboxylate is sourced from PubChem (CID 91737598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).