4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid

C12H19NO4 — CID 146547370

IUPAC4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid
SMILESCCCCOC(C)OC(C)C=C(C#N)C(=O)O
InChIInChI=1S/C12H19NO4/c1-4-5-6-16-10(3)17-9(2)7-11(8-13)12(14)15/h7,9-10H,4-6H2,1-3H3,(H,14,15)
InChIKeySFCKTHSOBHWJLZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.09
Rot. Bonds8

About 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid

4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid (PubChem CID 146547370) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid.

Molecular Properties

Compound Name4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid
PubChem CID146547370
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid
SMILESCCCCOC(C)OC(C)C=C(C#N)C(=O)O
InChIInChI=1S/C12H19NO4/c1-4-5-6-16-10(3)17-9(2)7-11(8-13)12(14)15/h7,9-10H,4-6H2,1-3H3,(H,14,15)
InChIKeySFCKTHSOBHWJLZ-UHFFFAOYSA-N
XLogP2.09
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid?
The IUPAC name of 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid (CID 146547370) is 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid.
What is the SMILES notation for 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid?
The canonical SMILES for 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid is CCCCOC(C)OC(C)C=C(C#N)C(=O)O.
What is the InChIKey of 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid?
The InChIKey is SFCKTHSOBHWJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-5-6-16-10(3)17-9(2)7-11(8-13)12(14)15/h7,9-10H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid?
4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid is sourced from PubChem (CID 146547370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).