(E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid

C15H27NO2 — CID 66842741

IUPAC(E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C15H27NO2/c1-10(11(2)13(17)18)12-8-14(3,4)16(7)15(5,6)9-12/h12H,8-9H2,1-7H3,(H,17,18)/b11-10+
InChIKeyQFTONZJVMNYLDI-ZHACJKMWSA-N
MW253.39 g/mol
LogP3.31
Rot. Bonds2

About (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid

(E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid (PubChem CID 66842741) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid
PubChem CID66842741
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid
SMILESC/C(C(=O)O)=C(/C)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C15H27NO2/c1-10(11(2)13(17)18)12-8-14(3,4)16(7)15(5,6)9-12/h12H,8-9H2,1-7H3,(H,17,18)/b11-10+
InChIKeyQFTONZJVMNYLDI-ZHACJKMWSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 53850991
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CID 54018970
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CID 54305382
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CID 54355791
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CID 57045403
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CID 66606825

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid (CID 66842741) is (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid is C/C(C(=O)O)=C(/C)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid?
The InChIKey is QFTONZJVMNYLDI-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H27NO2/c1-10(11(2)13(17)18)12-8-14(3,4)16(7)15(5,6)9-12/h12H,8-9H2,1-7H3,(H,17,18)/b11-10+.
What are the key properties of (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid?
(E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid has a molecular weight of 253.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)but-2-enoic acid is sourced from PubChem (CID 66842741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).