2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid

C10H13NO4 — CID 135010989

IUPAC2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESN#C/C=C/CCC1(CC(=O)O)OCCO1
InChIInChI=1S/C10H13NO4/c11-5-3-1-2-4-10(8-9(12)13)14-6-7-15-10/h1,3H,2,4,6-8H2,(H,12,13)/b3-1+
InChIKeyXDKYXQQBLJALEL-HNQUOIGGSA-N
MW211.22 g/mol
LogP1.06
Rot. Bonds5

About 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid

2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid (PubChem CID 135010989) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
PubChem CID135010989
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESN#C/C=C/CCC1(CC(=O)O)OCCO1
InChIInChI=1S/C10H13NO4/c11-5-3-1-2-4-10(8-9(12)13)14-6-7-15-10/h1,3H,2,4,6-8H2,(H,12,13)/b3-1+
InChIKeyXDKYXQQBLJALEL-HNQUOIGGSA-N
XLogP1.06
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-But-3-enyl-1,3-dioxolan-2-yl)acetic acid
CID 14545748

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid (CID 135010989) is 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid is N#C/C=C/CCC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is XDKYXQQBLJALEL-HNQUOIGGSA-N. The full InChI is InChI=1S/C10H13NO4/c11-5-3-1-2-4-10(8-9(12)13)14-6-7-15-10/h1,3H,2,4,6-8H2,(H,12,13)/b3-1+.
What are the key properties of 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 211.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-4-cyanobut-3-enyl]-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 135010989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).