3-phenyloxane-3-carboxylic acid

C12H14O3 — CID 170907303

IUPAC3-phenyloxane-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCCOC1
InChIInChI=1S/C12H14O3/c13-11(14)12(7-4-8-15-9-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKeyOXHBIFMRHDIQLT-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.82
Rot. Bonds2

About 3-phenyloxane-3-carboxylic acid

3-phenyloxane-3-carboxylic acid (PubChem CID 170907303) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-phenyloxane-3-carboxylic acid.

Molecular Properties

Compound Name3-phenyloxane-3-carboxylic acid
PubChem CID170907303
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-phenyloxane-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCCOC1
InChIInChI=1S/C12H14O3/c13-11(14)12(7-4-8-15-9-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKeyOXHBIFMRHDIQLT-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyloxane-3-carboxylic acid?
The IUPAC name of 3-phenyloxane-3-carboxylic acid (CID 170907303) is 3-phenyloxane-3-carboxylic acid.
What is the SMILES notation for 3-phenyloxane-3-carboxylic acid?
The canonical SMILES for 3-phenyloxane-3-carboxylic acid is O=C(O)C1(c2ccccc2)CCCOC1.
What is the InChIKey of 3-phenyloxane-3-carboxylic acid?
The InChIKey is OXHBIFMRHDIQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-11(14)12(7-4-8-15-9-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14).
What are the key properties of 3-phenyloxane-3-carboxylic acid?
3-phenyloxane-3-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyloxane-3-carboxylic acid is sourced from PubChem (CID 170907303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).