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

C18H26O6 — CID 22288956

IUPAC2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC1CCCCC1)(C(=O)O)C1CCCC1
InChIInChI=1S/C18H26O6/c1-12(16(20)21)18(17(22)23,13-7-5-6-8-13)11-15(19)24-14-9-3-2-4-10-14/h13-14H,1-11H2,(H,20,21)(H,22,23)
InChIKeySOQITQHWWFERRV-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.15
Rot. Bonds7

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

2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid (PubChem CID 22288956) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid
PubChem CID22288956
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC1CCCCC1)(C(=O)O)C1CCCC1
InChIInChI=1S/C18H26O6/c1-12(16(20)21)18(17(22)23,13-7-5-6-8-13)11-15(19)24-14-9-3-2-4-10-14/h13-14H,1-11H2,(H,20,21)(H,22,23)
InChIKeySOQITQHWWFERRV-UHFFFAOYSA-N
XLogP3.15
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.15
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-cyclopentyl-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid (CID 22288956) is 2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC(=O)OC1CCCCC1)(C(=O)O)C1CCCC1.
What is the InChIKey of 2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid?
The InChIKey is SOQITQHWWFERRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-12(16(20)21)18(17(22)23,13-7-5-6-8-13)11-15(19)24-14-9-3-2-4-10-14/h13-14H,1-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid?
2-(2-cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid has a molecular weight of 338.40 g/mol, XLogP of 3.15, 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-cyclopentyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 22288956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).