2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate

C26H36O4 — CID 162120236

IUPAC2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
SMILESCC(C)(C)C(=O)OCCc1ccccc1.CCCCC(=O)OCCc1ccccc1
InChIInChI=1S/2C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11;1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3;4-8H,2-3,9-11H2,1H3
InChIKeyZHHUNMKCAHDMAM-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.78
Rot. Bonds9

About 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate

2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate (PubChem CID 162120236) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate.

Molecular Properties

Compound Name2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
PubChem CID162120236
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
SMILESCC(C)(C)C(=O)OCCc1ccccc1.CCCCC(=O)OCCc1ccccc1
InChIInChI=1S/2C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11;1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3;4-8H,2-3,9-11H2,1H3
InChIKeyZHHUNMKCAHDMAM-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate?
The IUPAC name of 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate (CID 162120236) is 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate.
What is the SMILES notation for 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate?
The canonical SMILES for 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate is CC(C)(C)C(=O)OCCc1ccccc1.CCCCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate?
The InChIKey is ZHHUNMKCAHDMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11;1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3;4-8H,2-3,9-11H2,1H3.
What are the key properties of 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate?
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate has a molecular weight of 412.57 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate is sourced from PubChem (CID 162120236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).