6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid

C14H22O8 — CID 18705246

IUPAC6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
SMILESCCOC(=O)CC(C(=O)OCC)C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C14H22O8/c1-4-20-12(17)8-10(14(19)22-6-3)9(7-11(15)16)13(18)21-5-2/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyNRLATLXSELUDFF-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.77
Rot. Bonds10

About 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid

6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid (PubChem CID 18705246) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
PubChem CID18705246
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
SMILESCCOC(=O)CC(C(=O)OCC)C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C14H22O8/c1-4-20-12(17)8-10(14(19)22-6-3)9(7-11(15)16)13(18)21-5-2/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyNRLATLXSELUDFF-UHFFFAOYSA-N
XLogP0.77
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;triethyl hexane-1,2,3-tricarboxylate
CID 161249690
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
3-ethoxycarbonyl-4-methyloctadecanoic acid
CID 174727043
diethyl 2-octan-3-ylbutanedioate
CID 174947656
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid?
The IUPAC name of 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid (CID 18705246) is 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid.
What is the SMILES notation for 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid?
The canonical SMILES for 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid is CCOC(=O)CC(C(=O)OCC)C(CC(=O)O)C(=O)OCC.
What is the InChIKey of 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid?
The InChIKey is NRLATLXSELUDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-4-20-12(17)8-10(14(19)22-6-3)9(7-11(15)16)13(18)21-5-2/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid?
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid has a molecular weight of 318.32 g/mol, XLogP of 0.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid is sourced from PubChem (CID 18705246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).