5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid

C12H22O6S — CID 131866189

IUPAC5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid
SMILESCCOC(OCC)C(C)C(=CC(=O)O)S(=O)(=O)CC
InChIInChI=1S/C12H22O6S/c1-5-17-12(18-6-2)9(4)10(8-11(13)14)19(15,16)7-3/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyFYLMDYWENCJMKM-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.42
Rot. Bonds9

About 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid

5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid (PubChem CID 131866189) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid
PubChem CID131866189
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid
SMILESCCOC(OCC)C(C)C(=CC(=O)O)S(=O)(=O)CC
InChIInChI=1S/C12H22O6S/c1-5-17-12(18-6-2)9(4)10(8-11(13)14)19(15,16)7-3/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyFYLMDYWENCJMKM-UHFFFAOYSA-N
XLogP1.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.42
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

(Z)-5,5-diethoxy-3-methylsulfonylpent-2-enoic acid
CID 102422990
carbonic acid;1,1-diethoxyethane
CID 87827362
3,3-diethoxyprop-1-ene;prop-2-enoic acid
CID 158513220
2-ethoxy-3-methylbutanoate
CID 23183641
1,1-diethoxy-4-methylpent-3-en-2-one
CID 79496236
2-butan-2-yloxycarbonyl-3,3-diethoxypropanoic acid
CID 88667678
1,1-diethoxypropane-2-thiol
CID 23462764
3,3-di(propan-2-yloxy)prop-2-enoic acid
CID 151257258
2-ethoxypropanoic acid;methane
CID 160636954
(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
CID 10900753
5-ethoxy-6-methylhept-1-en-4-one
CID 116708606
ethyl (Z)-5,5-diethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 171477844

Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid?
The IUPAC name of 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid (CID 131866189) is 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid.
What is the SMILES notation for 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid?
The canonical SMILES for 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid is CCOC(OCC)C(C)C(=CC(=O)O)S(=O)(=O)CC.
What is the InChIKey of 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid?
The InChIKey is FYLMDYWENCJMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-5-17-12(18-6-2)9(4)10(8-11(13)14)19(15,16)7-3/h8-9,12H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid?
5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid has a molecular weight of 294.37 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-3-ethylsulfonyl-4-methylpent-2-enoic acid is sourced from PubChem (CID 131866189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).