5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid

C14H16O6S — CID 70233901

IUPAC5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid
SMILESC=C(C)C(=O)OCCCCOC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C14H16O6S/c1-9(2)13(17)19-7-3-4-8-20-14(18)11-6-5-10(21-11)12(15)16/h5-6H,1,3-4,7-8H2,2H3,(H,15,16)
InChIKeyCRXAZTQDFDAAKJ-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.50
Rot. Bonds8

About 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid

5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid (PubChem CID 70233901) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid
PubChem CID70233901
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid
SMILESC=C(C)C(=O)OCCCCOC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C14H16O6S/c1-9(2)13(17)19-7-3-4-8-20-14(18)11-6-5-10(21-11)12(15)16/h5-6H,1,3-4,7-8H2,2H3,(H,15,16)
InChIKeyCRXAZTQDFDAAKJ-UHFFFAOYSA-N
XLogP2.50
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
hydrazine;5-methoxycarbonylthiophene-2-carboxylic acid
CID 159424463
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid (CID 70233901) is 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid is C=C(C)C(=O)OCCCCOC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid?
The InChIKey is CRXAZTQDFDAAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6S/c1-9(2)13(17)19-7-3-4-8-20-14(18)11-6-5-10(21-11)12(15)16/h5-6H,1,3-4,7-8H2,2H3,(H,15,16).
What are the key properties of 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid?
5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid has a molecular weight of 312.34 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70233901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).