1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid

C16H20O3 — CID 117405075

IUPAC1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(C3CCOCC3)c2)CCC1
InChIInChI=1S/C16H20O3/c17-15(18)16(7-2-8-16)14-4-1-3-13(11-14)12-5-9-19-10-6-12/h1,3-4,11-12H,2,5-10H2,(H,17,18)
InChIKeyIZWUQXYXHXDTNI-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.09
Rot. Bonds3

About 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid

1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117405075) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117405075
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(C3CCOCC3)c2)CCC1
InChIInChI=1S/C16H20O3/c17-15(18)16(7-2-8-16)14-4-1-3-13(11-14)12-5-9-19-10-6-12/h1,3-4,11-12H,2,5-10H2,(H,17,18)
InChIKeyIZWUQXYXHXDTNI-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid (CID 117405075) is 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2cccc(C3CCOCC3)c2)CCC1.
What is the InChIKey of 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is IZWUQXYXHXDTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-15(18)16(7-2-8-16)14-4-1-3-13(11-14)12-5-9-19-10-6-12/h1,3-4,11-12H,2,5-10H2,(H,17,18).
What are the key properties of 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid?
1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117405075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).