2-phenyloxane-2-carboxylic acid

C12H14O3 — CID 70455635

IUPAC2-phenyloxane-2-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCCCO1
InChIInChI=1S/C12H14O3/c13-11(14)12(8-4-5-9-15-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
InChIKeyRPDIVAZCAWHTTK-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.17
Rot. Bonds2

About 2-phenyloxane-2-carboxylic acid

2-phenyloxane-2-carboxylic acid (PubChem CID 70455635) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-phenyloxane-2-carboxylic acid.

Molecular Properties

Compound Name2-phenyloxane-2-carboxylic acid
PubChem CID70455635
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-phenyloxane-2-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCCCO1
InChIInChI=1S/C12H14O3/c13-11(14)12(8-4-5-9-15-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
InChIKeyRPDIVAZCAWHTTK-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyloxane-2-carboxylic acid?
The IUPAC name of 2-phenyloxane-2-carboxylic acid (CID 70455635) is 2-phenyloxane-2-carboxylic acid.
What is the SMILES notation for 2-phenyloxane-2-carboxylic acid?
The canonical SMILES for 2-phenyloxane-2-carboxylic acid is O=C(O)C1(c2ccccc2)CCCCO1.
What is the InChIKey of 2-phenyloxane-2-carboxylic acid?
The InChIKey is RPDIVAZCAWHTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-11(14)12(8-4-5-9-15-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14).
What are the key properties of 2-phenyloxane-2-carboxylic acid?
2-phenyloxane-2-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyloxane-2-carboxylic acid is sourced from PubChem (CID 70455635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).