2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid

C18H31NO4 — CID 131742503

IUPAC2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(=CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)O
InChIInChI=1S/C14H25NO2.C4H6O2/c1-10(12(16)17)7-11-8-13(2,3)15(6)14(4,5)9-11;1-3(2)4(5)6/h7,11H,8-9H2,1-6H3,(H,16,17);1H2,2H3,(H,5,6)
InChIKeyXPOSBTOXAPCSBU-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.56
Rot. Bonds3

About 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid

2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid (PubChem CID 131742503) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid
PubChem CID131742503
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(=CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)O
InChIInChI=1S/C14H25NO2.C4H6O2/c1-10(12(16)17)7-11-8-13(2,3)15(6)14(4,5)9-11;1-3(2)4(5)6/h7,11H,8-9H2,1-6H3,(H,16,17);1H2,2H3,(H,5,6)
InChIKeyXPOSBTOXAPCSBU-UHFFFAOYSA-N
XLogP3.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid (CID 131742503) is 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(=CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid?
The InChIKey is XPOSBTOXAPCSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2.C4H6O2/c1-10(12(16)17)7-11-8-13(2,3)15(6)14(4,5)9-11;1-3(2)4(5)6/h7,11H,8-9H2,1-6H3,(H,16,17);1H2,2H3,(H,5,6).
What are the key properties of 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid?
2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid has a molecular weight of 325.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 131742503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).