(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid

C21H36O4 — CID 172565484

IUPAC(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCCCC(C)(CC1CCC(C(C)(C)CC)CC1)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C21H36O4/c1-6-14-21(5,25-19(24)13-12-18(22)23)15-16-8-10-17(11-9-16)20(3,4)7-2/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,22,23)/b13-12+
InChIKeyAOXFYOVRSPCAJI-OUKQBFOZSA-N
MW352.52 g/mol
LogP5.36
Rot. Bonds9

About (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 172565484) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid
PubChem CID172565484
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid
SMILESCCCC(C)(CC1CCC(C(C)(C)CC)CC1)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C21H36O4/c1-6-14-21(5,25-19(24)13-12-18(22)23)15-16-8-10-17(11-9-16)20(3,4)7-2/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,22,23)/b13-12+
InChIKeyAOXFYOVRSPCAJI-OUKQBFOZSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid (CID 172565484) is (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid is CCCC(C)(CC1CCC(C(C)(C)CC)CC1)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is AOXFYOVRSPCAJI-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-14-21(5,25-19(24)13-12-18(22)23)15-16-8-10-17(11-9-16)20(3,4)7-2/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,22,23)/b13-12+.
What are the key properties of (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 352.52 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 172565484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).