3-phenylpropyl 2-methylpropanoate

C13H18O2 — CID 7662

IUPAC3-phenylpropyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyVBTAKMZSMFMLGT-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.82
Rot. Bonds5

About 3-phenylpropyl 2-methylpropanoate

3-phenylpropyl 2-methylpropanoate (PubChem CID 7662) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-phenylpropyl 2-methylpropanoate.

Molecular Properties

Compound Name3-phenylpropyl 2-methylpropanoate
PubChem CID7662
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name3-phenylpropyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyVBTAKMZSMFMLGT-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-methylpropanoate?
The IUPAC name of 3-phenylpropyl 2-methylpropanoate (CID 7662) is 3-phenylpropyl 2-methylpropanoate.
What is the SMILES notation for 3-phenylpropyl 2-methylpropanoate?
The canonical SMILES for 3-phenylpropyl 2-methylpropanoate is CC(C)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-methylpropanoate?
The InChIKey is VBTAKMZSMFMLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of 3-phenylpropyl 2-methylpropanoate?
3-phenylpropyl 2-methylpropanoate has a molecular weight of 206.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-methylpropanoate is sourced from PubChem (CID 7662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).