(E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid

C11H12O4S — CID 66862826

IUPAC(E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(C2OCCO2)cs1)C(=O)O
InChIInChI=1S/C11H12O4S/c1-7(10(12)13)4-9-5-8(6-16-9)11-14-2-3-15-11/h4-6,11H,2-3H2,1H3,(H,12,13)/b7-4+
InChIKeyNQBJLBAQCZRQNZ-QPJJXVBHSA-N
MW240.28 g/mol
LogP2.28
Rot. Bonds3

About (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid

(E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid (PubChem CID 66862826) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid
PubChem CID66862826
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(C2OCCO2)cs1)C(=O)O
InChIInChI=1S/C11H12O4S/c1-7(10(12)13)4-9-5-8(6-16-9)11-14-2-3-15-11/h4-6,11H,2-3H2,1H3,(H,12,13)/b7-4+
InChIKeyNQBJLBAQCZRQNZ-QPJJXVBHSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolan-4-yl thiophene-2-carboxylate
CID 179009967
2-(3-Methylthiophen-2-yl)-1,3-dioxolane
CID 12926522
Methyl 3-[2-(2-dioxolanyl)thiophene-3-yl]-3-thiapropionate
CID 15698034
4-Hydroxymethyl-2-thiophenecarboxaldehyde ethylene acetal
CID 19744795
2-(1-Methoxyethoxy)ethyl thiophene-2-carboxylate
CID 20721864
(E)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-enal
CID 23510447
(E)-4-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]but-3-en-2-one
CID 58112117
methyl (2E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]acrylate
CID 58181286
5-(1,3-Dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid
CID 58418335
methyl (2E)-3-[4-(1,3-dioxolan-2-yl)-5-(trimethylsilyl)thiophen-2-yl]acrylate
CID 66862592
(E)-3-[4-(1,3-dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid
CID 66862593
3-[4-(1,3-Dioxolan-2-yl)-5-trimethylsilylthiophen-2-yl]-2-methylprop-2-enoic acid
CID 66862594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid (CID 66862826) is (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(C2OCCO2)cs1)C(=O)O.
What is the InChIKey of (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is NQBJLBAQCZRQNZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H12O4S/c1-7(10(12)13)4-9-5-8(6-16-9)11-14-2-3-15-11/h4-6,11H,2-3H2,1H3,(H,12,13)/b7-4+.
What are the key properties of (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 66862826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).