phenyl 3,3-dimethyl-2-phenylbutanoate

C18H20O2 — CID 42628268

IUPACphenyl 3,3-dimethyl-2-phenylbutanoate
SMILESCC(C)(C)C(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O2/c1-18(2,3)16(14-10-6-4-7-11-14)17(19)20-15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyWOEYBMVWJMYPOM-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.42
Rot. Bonds3

About phenyl 3,3-dimethyl-2-phenylbutanoate

phenyl 3,3-dimethyl-2-phenylbutanoate (PubChem CID 42628268) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is phenyl 3,3-dimethyl-2-phenylbutanoate.

Molecular Properties

Compound Namephenyl 3,3-dimethyl-2-phenylbutanoate
PubChem CID42628268
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Namephenyl 3,3-dimethyl-2-phenylbutanoate
SMILESCC(C)(C)C(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O2/c1-18(2,3)16(14-10-6-4-7-11-14)17(19)20-15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyWOEYBMVWJMYPOM-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3,3-dimethyl-2-phenylbutanoate?
The IUPAC name of phenyl 3,3-dimethyl-2-phenylbutanoate (CID 42628268) is phenyl 3,3-dimethyl-2-phenylbutanoate.
What is the SMILES notation for phenyl 3,3-dimethyl-2-phenylbutanoate?
The canonical SMILES for phenyl 3,3-dimethyl-2-phenylbutanoate is CC(C)(C)C(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 3,3-dimethyl-2-phenylbutanoate?
The InChIKey is WOEYBMVWJMYPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-18(2,3)16(14-10-6-4-7-11-14)17(19)20-15-12-8-5-9-13-15/h4-13,16H,1-3H3.
What are the key properties of phenyl 3,3-dimethyl-2-phenylbutanoate?
phenyl 3,3-dimethyl-2-phenylbutanoate has a molecular weight of 268.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,3-dimethyl-2-phenylbutanoate is sourced from PubChem (CID 42628268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).