(2-methyl-2-phenylpropyl) 3-methylbenzoate

C18H20O2 — CID 175010549

IUPAC(2-methyl-2-phenylpropyl) 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(C)(C)c2ccccc2)c1
InChIInChI=1S/C18H20O2/c1-14-8-7-9-15(12-14)17(19)20-13-18(2,3)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3
InChIKeySWGTUDNBPBDAOG-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.13
Rot. Bonds4

About (2-methyl-2-phenylpropyl) 3-methylbenzoate

(2-methyl-2-phenylpropyl) 3-methylbenzoate (PubChem CID 175010549) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2-methyl-2-phenylpropyl) 3-methylbenzoate.

Molecular Properties

Compound Name(2-methyl-2-phenylpropyl) 3-methylbenzoate
PubChem CID175010549
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(2-methyl-2-phenylpropyl) 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(C)(C)c2ccccc2)c1
InChIInChI=1S/C18H20O2/c1-14-8-7-9-15(12-14)17(19)20-13-18(2,3)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3
InChIKeySWGTUDNBPBDAOG-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-2,2-dimethylpropyl) 3-methylbenzoate
CID 86068241
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
hydroxymethyl 3-methylbenzoate
CID 54320661
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
methylaminomethyl 3-methylbenzoate
CID 143511413
benzyl 3-tert-butylbenzoate
CID 59132221
tert-butyl-methyl-[2-(3-methylbenzoyl)oxyethyl]azanium
CID 2111524
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
3-methylbenzoic acid
CID 7418
[2-(N-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 46860545
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
CID 79620793
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-phenylpropyl) 3-methylbenzoate?
The IUPAC name of (2-methyl-2-phenylpropyl) 3-methylbenzoate (CID 175010549) is (2-methyl-2-phenylpropyl) 3-methylbenzoate.
What is the SMILES notation for (2-methyl-2-phenylpropyl) 3-methylbenzoate?
The canonical SMILES for (2-methyl-2-phenylpropyl) 3-methylbenzoate is Cc1cccc(C(=O)OCC(C)(C)c2ccccc2)c1.
What is the InChIKey of (2-methyl-2-phenylpropyl) 3-methylbenzoate?
The InChIKey is SWGTUDNBPBDAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-14-8-7-9-15(12-14)17(19)20-13-18(2,3)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3.
What are the key properties of (2-methyl-2-phenylpropyl) 3-methylbenzoate?
(2-methyl-2-phenylpropyl) 3-methylbenzoate has a molecular weight of 268.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-phenylpropyl) 3-methylbenzoate is sourced from PubChem (CID 175010549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).