3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

C17H24O3 — CID 3129813

IUPAC3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19)
InChIKeySJEKEWDPPWCSOR-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.76
Rot. Bonds4

About 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid (PubChem CID 3129813) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
PubChem CID3129813
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19)
InChIKeySJEKEWDPPWCSOR-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.76
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-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid (CID 3129813) is 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is SJEKEWDPPWCSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid?
3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.76, 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-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 3129813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).