3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid

C16H22O3 — CID 649009

IUPAC3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
SMILESCC1(C)CC(C(CC(=O)O)c2ccccc2)CCO1
InChIInChI=1S/C16H22O3/c1-16(2)11-13(8-9-19-16)14(10-15(17)18)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,17,18)
InChIKeyBJEUBLWZXDCPQM-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.45
Rot. Bonds4

About 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid

3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid (PubChem CID 649009) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
PubChem CID649009
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
SMILESCC1(C)CC(C(CC(=O)O)c2ccccc2)CCO1
InChIInChI=1S/C16H22O3/c1-16(2)11-13(8-9-19-16)14(10-15(17)18)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,17,18)
InChIKeyBJEUBLWZXDCPQM-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid (CID 649009) is 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid is CC1(C)CC(C(CC(=O)O)c2ccccc2)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid?
The InChIKey is BJEUBLWZXDCPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2)11-13(8-9-19-16)14(10-15(17)18)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid?
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 649009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).