(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid

C10H18O6S — CID 102422990

IUPAC(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid
SMILESCCOC(C/C(=C/C(=O)O)S(C)(=O)=O)OCC
InChIInChI=1S/C10H18O6S/c1-4-15-10(16-5-2)7-8(6-9(11)12)17(3,13)14/h6,10H,4-5,7H2,1-3H3,(H,11,12)/b8-6-
InChIKeyUAAKTMWTKREKRU-VURMDHGXSA-N
MW266.31 g/mol
LogP0.79
Rot. Bonds8

About (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid

(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid (PubChem CID 102422990) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid
PubChem CID102422990
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid
SMILESCCOC(C/C(=C/C(=O)O)S(C)(=O)=O)OCC
InChIInChI=1S/C10H18O6S/c1-4-15-10(16-5-2)7-8(6-9(11)12)17(3,13)14/h6,10H,4-5,7H2,1-3H3,(H,11,12)/b8-6-
InChIKeyUAAKTMWTKREKRU-VURMDHGXSA-N
XLogP0.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid
CID 131866189
3,3-diethoxypropanoyl chloride
CID 86719470
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
(E)-7,7-diethoxyhept-2-en-4-ynoic acid
CID 15271861
3-(1-ethoxypropoxy)prop-2-enoic acid
CID 87228040
1,1,1-trichloro-4,4-diethoxybutan-2-one
CID 131860335
tert-butyl 3,3-diethoxypropanoate
CID 13066056
2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid
CID 81223425
N,N'-bis(2,2-diethoxyethyl)pentanediamide
CID 141334867
2-(2,2-diethoxyethoxy)butanedioic acid
CID 150684486
2-(2,2-diethoxyethylcarbamoylamino)oxyacetic acid
CID 91667036
5-(2,2-diethoxyethylamino)-3-methyl-5-oxopentanoic acid
CID 79548215

Frequently Asked Questions

What is the IUPAC name of (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid?
The IUPAC name of (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid (CID 102422990) is (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid.
What is the SMILES notation for (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid?
The canonical SMILES for (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid is CCOC(C/C(=C/C(=O)O)S(C)(=O)=O)OCC.
What is the InChIKey of (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid?
The InChIKey is UAAKTMWTKREKRU-VURMDHGXSA-N. The full InChI is InChI=1S/C10H18O6S/c1-4-15-10(16-5-2)7-8(6-9(11)12)17(3,13)14/h6,10H,4-5,7H2,1-3H3,(H,11,12)/b8-6-.
What are the key properties of (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid?
(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid has a molecular weight of 266.31 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid is sourced from PubChem (CID 102422990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).