phenyl 4-(2-methylbutan-2-yl)benzoate

C18H20O2 — CID 67160736

IUPACphenyl 4-(2-methylbutan-2-yl)benzoate
SMILESCCC(C)(C)c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C18H20O2/c1-4-18(2,3)15-12-10-14(11-13-15)17(19)20-16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChIKeyGPWCBZQWQJVZCO-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.59
Rot. Bonds4

About phenyl 4-(2-methylbutan-2-yl)benzoate

phenyl 4-(2-methylbutan-2-yl)benzoate (PubChem CID 67160736) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is phenyl 4-(2-methylbutan-2-yl)benzoate.

Molecular Properties

Compound Namephenyl 4-(2-methylbutan-2-yl)benzoate
PubChem CID67160736
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Namephenyl 4-(2-methylbutan-2-yl)benzoate
SMILESCCC(C)(C)c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C18H20O2/c1-4-18(2,3)15-12-10-14(11-13-15)17(19)20-16-8-6-5-7-9-16/h5-13H,4H2,1-3H3
InChIKeyGPWCBZQWQJVZCO-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
phenyl 4-tert-butylbenzoate
CID 733785
phenyl 4-(2-stibanylpropan-2-yl)benzoate
CID 87141124
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
1-[4-(2-methylbutan-2-yl)phenyl]-2-phenylethanone
CID 66258775
[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2937709

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2-methylbutan-2-yl)benzoate?
The IUPAC name of phenyl 4-(2-methylbutan-2-yl)benzoate (CID 67160736) is phenyl 4-(2-methylbutan-2-yl)benzoate.
What is the SMILES notation for phenyl 4-(2-methylbutan-2-yl)benzoate?
The canonical SMILES for phenyl 4-(2-methylbutan-2-yl)benzoate is CCC(C)(C)c1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-(2-methylbutan-2-yl)benzoate?
The InChIKey is GPWCBZQWQJVZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-4-18(2,3)15-12-10-14(11-13-15)17(19)20-16-8-6-5-7-9-16/h5-13H,4H2,1-3H3.
What are the key properties of phenyl 4-(2-methylbutan-2-yl)benzoate?
phenyl 4-(2-methylbutan-2-yl)benzoate has a molecular weight of 268.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2-methylbutan-2-yl)benzoate is sourced from PubChem (CID 67160736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).