2-phenylpropyl 2-methylpropanoate

C13H18O2 — CID 576240

IUPAC2-phenylpropyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyLZTCJUAHYXNKRE-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.99
Rot. Bonds4

About 2-phenylpropyl 2-methylpropanoate

2-phenylpropyl 2-methylpropanoate (PubChem CID 576240) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-phenylpropyl 2-methylpropanoate.

Molecular Properties

Compound Name2-phenylpropyl 2-methylpropanoate
PubChem CID576240
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-phenylpropyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyLZTCJUAHYXNKRE-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2R)-2-phenylpropyl] carbamate
CID 175384997
[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-phenylpropyl 2-chloro-2-oxoacetate
CID 57296608
[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
CID 123909270
2-[(2R)-2-phenylpropoxy]acetic acid
CID 124585460
2-(4-phenylphenyl)propyl carbamate
CID 66715133
2-phenylpropyl 2-cyanoprop-2-enoate
CID 139645044
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
bis(2-phenylpropoxy)methanol
CID 89428538
[(2R)-2-phenylpropyl] 3-(4-methylphenyl)propanoate
CID 100981005

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl 2-methylpropanoate?
The IUPAC name of 2-phenylpropyl 2-methylpropanoate (CID 576240) is 2-phenylpropyl 2-methylpropanoate.
What is the SMILES notation for 2-phenylpropyl 2-methylpropanoate?
The canonical SMILES for 2-phenylpropyl 2-methylpropanoate is CC(C)C(=O)OCC(C)c1ccccc1.
What is the InChIKey of 2-phenylpropyl 2-methylpropanoate?
The InChIKey is LZTCJUAHYXNKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2-phenylpropyl 2-methylpropanoate?
2-phenylpropyl 2-methylpropanoate has a molecular weight of 206.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl 2-methylpropanoate is sourced from PubChem (CID 576240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).