2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate

C22H32O5 — CID 57223666

IUPAC2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate
SMILESCC(C)C1(C)CCCC(OCCOC(=O)C(O)CC(=O)c2ccccc2)C1
InChIInChI=1S/C22H32O5/c1-16(2)22(3)11-7-10-18(15-22)26-12-13-27-21(25)20(24)14-19(23)17-8-5-4-6-9-17/h4-6,8-9,16,18,20,24H,7,10-15H2,1-3H3
InChIKeyXQDCBCQAJWFAMJ-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.79
Rot. Bonds9

About 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate

2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate (PubChem CID 57223666) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate
PubChem CID57223666
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate
SMILESCC(C)C1(C)CCCC(OCCOC(=O)C(O)CC(=O)c2ccccc2)C1
InChIInChI=1S/C22H32O5/c1-16(2)22(3)11-7-10-18(15-22)26-12-13-27-21(25)20(24)14-19(23)17-8-5-4-6-9-17/h4-6,8-9,16,18,20,24H,7,10-15H2,1-3H3
InChIKeyXQDCBCQAJWFAMJ-UHFFFAOYSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate?
The IUPAC name of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate (CID 57223666) is 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate.
What is the SMILES notation for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate?
The canonical SMILES for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate is CC(C)C1(C)CCCC(OCCOC(=O)C(O)CC(=O)c2ccccc2)C1.
What is the InChIKey of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate?
The InChIKey is XQDCBCQAJWFAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-16(2)22(3)11-7-10-18(15-22)26-12-13-27-21(25)20(24)14-19(23)17-8-5-4-6-9-17/h4-6,8-9,16,18,20,24H,7,10-15H2,1-3H3.
What are the key properties of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate?
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate has a molecular weight of 376.49 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 57223666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).