2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid

C17H26O6 — CID 22289247

IUPAC2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCOCC)(CC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C17H26O6/c1-3-23-10-9-17(16(21)22,12(2)15(19)20)11-14(18)13-7-5-4-6-8-13/h13H,2-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyYTZUTOHCIDFYEO-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.66
Rot. Bonds10

About 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid

2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid (PubChem CID 22289247) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
PubChem CID22289247
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCOCC)(CC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C17H26O6/c1-3-23-10-9-17(16(21)22,12(2)15(19)20)11-14(18)13-7-5-4-6-8-13/h13H,2-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyYTZUTOHCIDFYEO-UHFFFAOYSA-N
XLogP2.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid (CID 22289247) is 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCOCC)(CC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid?
The InChIKey is YTZUTOHCIDFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-3-23-10-9-17(16(21)22,12(2)15(19)20)11-14(18)13-7-5-4-6-8-13/h13H,2-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid?
2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid has a molecular weight of 326.39 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).