2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid

C12H17NO3 — CID 142596547

IUPAC2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid
SMILESCC(C)(C=C(C#N)C(=O)O)C1CCOCC1
InChIInChI=1S/C12H17NO3/c1-12(2,7-9(8-13)11(14)15)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3,(H,14,15)
InChIKeyWDTWHTZVMPUCDD-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.97
Rot. Bonds3

About 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid

2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid (PubChem CID 142596547) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid.

Molecular Properties

Compound Name2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid
PubChem CID142596547
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid
SMILESCC(C)(C=C(C#N)C(=O)O)C1CCOCC1
InChIInChI=1S/C12H17NO3/c1-12(2,7-9(8-13)11(14)15)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3,(H,14,15)
InChIKeyWDTWHTZVMPUCDD-UHFFFAOYSA-N
XLogP1.97
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid?
The IUPAC name of 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid (CID 142596547) is 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid.
What is the SMILES notation for 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid?
The canonical SMILES for 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid is CC(C)(C=C(C#N)C(=O)O)C1CCOCC1.
What is the InChIKey of 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid?
The InChIKey is WDTWHTZVMPUCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,7-9(8-13)11(14)15)10-3-5-16-6-4-10/h7,10H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid?
2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-methyl-4-(oxan-4-yl)pent-2-enoic acid is sourced from PubChem (CID 142596547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).