methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate

C17H30O5 — CID 19019175

IUPACmethyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate
SMILESCCC(O)(C(=O)COC1CC(C)CCC1C(C)C)C(=O)OC
InChIInChI=1S/C17H30O5/c1-6-17(20,16(19)21-5)15(18)10-22-14-9-12(4)7-8-13(14)11(2)3/h11-14,20H,6-10H2,1-5H3
InChIKeyFAAJCUJWCZANAI-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.35
Rot. Bonds7

About methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate

methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate (PubChem CID 19019175) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate
PubChem CID19019175
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namemethyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate
SMILESCCC(O)(C(=O)COC1CC(C)CCC1C(C)C)C(=O)OC
InChIInChI=1S/C17H30O5/c1-6-17(20,16(19)21-5)15(18)10-22-14-9-12(4)7-8-13(14)11(2)3/h11-14,20H,6-10H2,1-5H3
InChIKeyFAAJCUJWCZANAI-UHFFFAOYSA-N
XLogP2.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate?
The IUPAC name of methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate (CID 19019175) is methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate.
What is the SMILES notation for methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate?
The canonical SMILES for methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate is CCC(O)(C(=O)COC1CC(C)CCC1C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate?
The InChIKey is FAAJCUJWCZANAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-17(20,16(19)21-5)15(18)10-22-14-9-12(4)7-8-13(14)11(2)3/h11-14,20H,6-10H2,1-5H3.
What are the key properties of methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate?
methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate has a molecular weight of 314.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate is sourced from PubChem (CID 19019175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).