(E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid

C9H14O4 — CID 21474820

IUPAC(E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid
SMILESCC1(C)OCC(C/C=C/C(=O)O)O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11)/b5-3+
InChIKeyHCFJIYXXDHPNKZ-HWKANZROSA-N
MW186.21 g/mol
LogP1.17
Rot. Bonds3

About (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid

(E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid (PubChem CID 21474820) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid
PubChem CID21474820
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid
SMILESCC1(C)OCC(C/C=C/C(=O)O)O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11)/b5-3+
InChIKeyHCFJIYXXDHPNKZ-HWKANZROSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
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 (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid (CID 21474820) is (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid is CC1(C)OCC(C/C=C/C(=O)O)O1.
What is the InChIKey of (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid?
The InChIKey is HCFJIYXXDHPNKZ-HWKANZROSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-3-5-8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11)/b5-3+.
What are the key properties of (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid?
(E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoic acid is sourced from PubChem (CID 21474820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).