(E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine

C17H31NO2 — CID 21292212

IUPAC(E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine
SMILESC/C=C/C(=O)O.C=CCN1C(C)(C)CC(C)CC1(C)C
InChIInChI=1S/C13H25N.C4H6O2/c1-7-8-14-12(3,4)9-11(2)10-13(14,5)6;1-2-3-4(5)6/h7,11H,1,8-10H2,2-6H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyYGURSCHYHKBEKV-ZPYUXNTASA-N
MW281.44 g/mol
LogP4.11
Rot. Bonds3

About (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine

(E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine (PubChem CID 21292212) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine
PubChem CID21292212
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine
SMILESC/C=C/C(=O)O.C=CCN1C(C)(C)CC(C)CC1(C)C
InChIInChI=1S/C13H25N.C4H6O2/c1-7-8-14-12(3,4)9-11(2)10-13(14,5)6;1-2-3-4(5)6/h7,11H,1,8-10H2,2-6H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyYGURSCHYHKBEKV-ZPYUXNTASA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine?
The IUPAC name of (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine (CID 21292212) is (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine.
What is the SMILES notation for (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine?
The canonical SMILES for (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine is C/C=C/C(=O)O.C=CCN1C(C)(C)CC(C)CC1(C)C.
What is the InChIKey of (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine?
The InChIKey is YGURSCHYHKBEKV-ZPYUXNTASA-N. The full InChI is InChI=1S/C13H25N.C4H6O2/c1-7-8-14-12(3,4)9-11(2)10-13(14,5)6;1-2-3-4(5)6/h7,11H,1,8-10H2,2-6H3;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine?
(E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine has a molecular weight of 281.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;2,2,4,6,6-pentamethyl-1-prop-2-enylpiperidine is sourced from PubChem (CID 21292212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).