(E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid

C16H27NO6 — CID 67637264

IUPAC(E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid
SMILESCC/C(=C(/C)C(=O)O)N1CCOCC1.CC/C(O)=C(/C)C(=O)O
InChIInChI=1S/C10H17NO3.C6H10O3/c1-3-9(8(2)10(12)13)11-4-6-14-7-5-11;1-3-5(7)4(2)6(8)9/h3-7H2,1-2H3,(H,12,13);7H,3H2,1-2H3,(H,8,9)/b9-8+;5-4+
InChIKeySRJQXVBFWIJVCN-RMNAXPFQSA-N
MW329.39 g/mol
LogP2.40
Rot. Bonds5

About (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid

(E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid (PubChem CID 67637264) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid
PubChem CID67637264
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name(E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid
SMILESCC/C(=C(/C)C(=O)O)N1CCOCC1.CC/C(O)=C(/C)C(=O)O
InChIInChI=1S/C10H17NO3.C6H10O3/c1-3-9(8(2)10(12)13)11-4-6-14-7-5-11;1-3-5(7)4(2)6(8)9/h3-7H2,1-2H3,(H,12,13);7H,3H2,1-2H3,(H,8,9)/b9-8+;5-4+
InChIKeySRJQXVBFWIJVCN-RMNAXPFQSA-N
XLogP2.40
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid?
The IUPAC name of (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid (CID 67637264) is (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid.
What is the SMILES notation for (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid?
The canonical SMILES for (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid is CC/C(=C(/C)C(=O)O)N1CCOCC1.CC/C(O)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid?
The InChIKey is SRJQXVBFWIJVCN-RMNAXPFQSA-N. The full InChI is InChI=1S/C10H17NO3.C6H10O3/c1-3-9(8(2)10(12)13)11-4-6-14-7-5-11;1-3-5(7)4(2)6(8)9/h3-7H2,1-2H3,(H,12,13);7H,3H2,1-2H3,(H,8,9)/b9-8+;5-4+.
What are the key properties of (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid?
(E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid has a molecular weight of 329.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-methylpent-2-enoic acid;(E)-2-methyl-3-morpholin-4-ylpent-2-enoic acid is sourced from PubChem (CID 67637264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).