1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid

C14H24O12S — CID 167698866

IUPAC1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid
SMILESCCOCOC(=O)C(CC(=O)OCOC)C(C(=O)OCOCC)S(=O)(=O)O
InChIInChI=1S/C14H24O12S/c1-4-22-8-25-13(16)10(6-11(15)24-7-21-3)12(27(18,19)20)14(17)26-9-23-5-2/h10,12H,4-9H2,1-3H3,(H,18,19,20)
InChIKeyKPKRYCOEGPWPBX-UHFFFAOYSA-N
MW416.40 g/mol
LogP-0.53
Rot. Bonds14

About 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid

1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid (PubChem CID 167698866) has the molecular formula C14H24O12S and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid.

Molecular Properties

Compound Name1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid
PubChem CID167698866
Molecular FormulaC14H24O12S
Molecular Weight416.40 g/mol
Exact Mass416.10
IUPAC Name1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid
SMILESCCOCOC(=O)C(CC(=O)OCOC)C(C(=O)OCOCC)S(=O)(=O)O
InChIInChI=1S/C14H24O12S/c1-4-22-8-25-13(16)10(6-11(15)24-7-21-3)12(27(18,19)20)14(17)26-9-23-5-2/h10,12H,4-9H2,1-3H3,(H,18,19,20)
InChIKeyKPKRYCOEGPWPBX-UHFFFAOYSA-N
XLogP-0.53
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid
CID 23330080
5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid
CID 58271632
ethoxymethyl 2-hydroxypropanoate
CID 87466299
4-(methoxymethoxy)-2,3-dimethyl-4-oxobutanoic acid
CID 23550695
2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 118231624
ethoxymethyl hydrogen sulfate
CID 87959816
bis(dimethoxymethane);ethoxymethoxyethane
CID 158499247
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
1-O-ethyl 5-O-(methoxymethyl) pentanedioate
CID 174421826
4-ethylperoxy-3-hydroxy-4-oxo-2-sulfobutanoic acid
CID 173453073
carbon dioxide;triethyl hexane-1,2,3-tricarboxylate
CID 161249690
methane;methoxymethyl butanoate
CID 159855538

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid?
The IUPAC name of 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid (CID 167698866) is 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid.
What is the SMILES notation for 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid?
The canonical SMILES for 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid is CCOCOC(=O)C(CC(=O)OCOC)C(C(=O)OCOCC)S(=O)(=O)O.
What is the InChIKey of 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid?
The InChIKey is KPKRYCOEGPWPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O12S/c1-4-22-8-25-13(16)10(6-11(15)24-7-21-3)12(27(18,19)20)14(17)26-9-23-5-2/h10,12H,4-9H2,1-3H3,(H,18,19,20).
What are the key properties of 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid?
1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid has a molecular weight of 416.40 g/mol, XLogP of -0.53, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid is sourced from PubChem (CID 167698866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).