3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate

C27H34O4 — CID 69063043

IUPAC3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate
SMILESO=C(COCCC1CCCCC1)CC(=O)OCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O4/c28-25(21-30-18-16-22-10-4-1-5-11-22)20-27(29)31-19-17-26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h2-3,6-9,12-15,22,26H,1,4-5,10-11,16-21H2
InChIKeyCFABAZQWJNQIGV-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.70
Rot. Bonds12

About 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate

3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate (PubChem CID 69063043) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate.

Molecular Properties

Compound Name3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate
PubChem CID69063043
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate
SMILESO=C(COCCC1CCCCC1)CC(=O)OCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O4/c28-25(21-30-18-16-22-10-4-1-5-11-22)20-27(29)31-19-17-26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h2-3,6-9,12-15,22,26H,1,4-5,10-11,16-21H2
InChIKeyCFABAZQWJNQIGV-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate?
The IUPAC name of 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate (CID 69063043) is 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate.
What is the SMILES notation for 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate?
The canonical SMILES for 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate is O=C(COCCC1CCCCC1)CC(=O)OCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate?
The InChIKey is CFABAZQWJNQIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c28-25(21-30-18-16-22-10-4-1-5-11-22)20-27(29)31-19-17-26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h2-3,6-9,12-15,22,26H,1,4-5,10-11,16-21H2.
What are the key properties of 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate?
3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate has a molecular weight of 422.57 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylpropyl 4-(2-cyclohexylethoxy)-3-oxobutanoate is sourced from PubChem (CID 69063043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).