2-benzyloxane-2-carboxylic acid

C13H16O3 — CID 12030266

IUPAC2-benzyloxane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCCCO1
InChIInChI=1S/C13H16O3/c14-12(15)13(8-4-5-9-16-13)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
InChIKeyRKWGMRJGGKOCMF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.25
Rot. Bonds3

About 2-benzyloxane-2-carboxylic acid

2-benzyloxane-2-carboxylic acid (PubChem CID 12030266) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-benzyloxane-2-carboxylic acid.

Molecular Properties

Compound Name2-benzyloxane-2-carboxylic acid
PubChem CID12030266
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-benzyloxane-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCCCO1
InChIInChI=1S/C13H16O3/c14-12(15)13(8-4-5-9-16-13)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
InChIKeyRKWGMRJGGKOCMF-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyloxane-2-carboxylic acid?
The IUPAC name of 2-benzyloxane-2-carboxylic acid (CID 12030266) is 2-benzyloxane-2-carboxylic acid.
What is the SMILES notation for 2-benzyloxane-2-carboxylic acid?
The canonical SMILES for 2-benzyloxane-2-carboxylic acid is O=C(O)C1(Cc2ccccc2)CCCCO1.
What is the InChIKey of 2-benzyloxane-2-carboxylic acid?
The InChIKey is RKWGMRJGGKOCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-12(15)13(8-4-5-9-16-13)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15).
What are the key properties of 2-benzyloxane-2-carboxylic acid?
2-benzyloxane-2-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyloxane-2-carboxylic acid is sourced from PubChem (CID 12030266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).