1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid

C15H18O3 — CID 117367993

IUPAC1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2C2CCOCC2)CC1
InChIInChI=1S/C15H18O3/c16-14(17)15(7-8-15)13-4-2-1-3-12(13)11-5-9-18-10-6-11/h1-4,11H,5-10H2,(H,16,17)
InChIKeyOHQBJMBURSQGTM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.70
Rot. Bonds3

About 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid

1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117367993) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117367993
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2C2CCOCC2)CC1
InChIInChI=1S/C15H18O3/c16-14(17)15(7-8-15)13-4-2-1-3-12(13)11-5-9-18-10-6-11/h1-4,11H,5-10H2,(H,16,17)
InChIKeyOHQBJMBURSQGTM-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid (CID 117367993) is 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccccc2C2CCOCC2)CC1.
What is the InChIKey of 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OHQBJMBURSQGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-14(17)15(7-8-15)13-4-2-1-3-12(13)11-5-9-18-10-6-11/h1-4,11H,5-10H2,(H,16,17).
What are the key properties of 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117367993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).