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

C18H24O3 — CID 117466009

IUPAC1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2C2CCOCC2)CCCCC1
InChIInChI=1S/C18H24O3/c19-17(20)18(10-4-1-5-11-18)16-7-3-2-6-15(16)14-8-12-21-13-9-14/h2-3,6-7,14H,1,4-5,8-13H2,(H,19,20)
InChIKeyGLLRYVIGYQOSPO-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.87
Rot. Bonds3

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

1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 117466009) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID117466009
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2C2CCOCC2)CCCCC1
InChIInChI=1S/C18H24O3/c19-17(20)18(10-4-1-5-11-18)16-7-3-2-6-15(16)14-8-12-21-13-9-14/h2-3,6-7,14H,1,4-5,8-13H2,(H,19,20)
InChIKeyGLLRYVIGYQOSPO-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.87
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]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid (CID 117466009) is 1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1(c2ccccc2C2CCOCC2)CCCCC1.
What is the InChIKey of 1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is GLLRYVIGYQOSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c19-17(20)18(10-4-1-5-11-18)16-7-3-2-6-15(16)14-8-12-21-13-9-14/h2-3,6-7,14H,1,4-5,8-13H2,(H,19,20).
What are the key properties of 1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid?
1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.87, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117466009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).