2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid

C13H20O4S — CID 107775852

IUPAC2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid
SMILESCCC(=CCSCC1(CC(=O)OC)CC1)C(=O)O
InChIInChI=1S/C13H20O4S/c1-3-10(12(15)16)4-7-18-9-13(5-6-13)8-11(14)17-2/h4H,3,5-9H2,1-2H3,(H,15,16)
InChIKeyWPKDVCCWFDXSTG-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.48
Rot. Bonds8

About 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid

2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid (PubChem CID 107775852) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid
PubChem CID107775852
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid
SMILESCCC(=CCSCC1(CC(=O)OC)CC1)C(=O)O
InChIInChI=1S/C13H20O4S/c1-3-10(12(15)16)4-7-18-9-13(5-6-13)8-11(14)17-2/h4H,3,5-9H2,1-2H3,(H,15,16)
InChIKeyWPKDVCCWFDXSTG-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid with MolForge

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Related Compounds

methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676
2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid
CID 77101369
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate
CID 107777659
methyl 2-[1-[(2-cyclopropyl-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777664
methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777726
2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid
CID 77102052
methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-(2-methylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107776022

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid (CID 107775852) is 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid is CCC(=CCSCC1(CC(=O)OC)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid?
The InChIKey is WPKDVCCWFDXSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-3-10(12(15)16)4-7-18-9-13(5-6-13)8-11(14)17-2/h4H,3,5-9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid?
2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid has a molecular weight of 272.37 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]but-2-enoic acid is sourced from PubChem (CID 107775852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).