phenyl 4-tert-butyl-3-methylbenzoate

C18H20O2 — CID 130395625

IUPACphenyl 4-tert-butyl-3-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccccc2)ccc1C(C)(C)C
InChIInChI=1S/C18H20O2/c1-13-12-14(10-11-16(13)18(2,3)4)17(19)20-15-8-6-5-7-9-15/h5-12H,1-4H3
InChIKeyJOJWUUSIHHLREP-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.51
Rot. Bonds2

About phenyl 4-tert-butyl-3-methylbenzoate

phenyl 4-tert-butyl-3-methylbenzoate (PubChem CID 130395625) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is phenyl 4-tert-butyl-3-methylbenzoate.

Molecular Properties

Compound Namephenyl 4-tert-butyl-3-methylbenzoate
PubChem CID130395625
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Namephenyl 4-tert-butyl-3-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccccc2)ccc1C(C)(C)C
InChIInChI=1S/C18H20O2/c1-13-12-14(10-11-16(13)18(2,3)4)17(19)20-15-8-6-5-7-9-15/h5-12H,1-4H3
InChIKeyJOJWUUSIHHLREP-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.51
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

(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395704
2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
CID 145366936
4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid
CID 174515106
(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395709
phenyl 4-tert-butylbenzoate
CID 733785
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate
CID 5118158
2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate
CID 130395698
phenyl 2-tert-butyl-4-methylbenzoate
CID 141190879
(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
CID 4180228
phenyl 3,4-diaminobenzoate
CID 22184045
phenyl 4-(2-stibanylpropan-2-yl)benzoate
CID 87141124

Frequently Asked Questions

What is the IUPAC name of phenyl 4-tert-butyl-3-methylbenzoate?
The IUPAC name of phenyl 4-tert-butyl-3-methylbenzoate (CID 130395625) is phenyl 4-tert-butyl-3-methylbenzoate.
What is the SMILES notation for phenyl 4-tert-butyl-3-methylbenzoate?
The canonical SMILES for phenyl 4-tert-butyl-3-methylbenzoate is Cc1cc(C(=O)Oc2ccccc2)ccc1C(C)(C)C.
What is the InChIKey of phenyl 4-tert-butyl-3-methylbenzoate?
The InChIKey is JOJWUUSIHHLREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-13-12-14(10-11-16(13)18(2,3)4)17(19)20-15-8-6-5-7-9-15/h5-12H,1-4H3.
What are the key properties of phenyl 4-tert-butyl-3-methylbenzoate?
phenyl 4-tert-butyl-3-methylbenzoate has a molecular weight of 268.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-tert-butyl-3-methylbenzoate is sourced from PubChem (CID 130395625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).