2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid

C15H22O6 — CID 22289080

IUPAC2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC)(CC(=O)OC1CCCCC1)C(=O)O
InChIInChI=1S/C15H22O6/c1-3-15(14(19)20,10(2)13(17)18)9-12(16)21-11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyZSTLKCWWSQFOOS-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.37
Rot. Bonds7

About 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid

2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid (PubChem CID 22289080) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid
PubChem CID22289080
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC)(CC(=O)OC1CCCCC1)C(=O)O
InChIInChI=1S/C15H22O6/c1-3-15(14(19)20,10(2)13(17)18)9-12(16)21-11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyZSTLKCWWSQFOOS-UHFFFAOYSA-N
XLogP2.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid (CID 22289080) is 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC)(CC(=O)OC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid?
The InChIKey is ZSTLKCWWSQFOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-15(14(19)20,10(2)13(17)18)9-12(16)21-11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid?
2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid has a molecular weight of 298.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).