4-[1-(oxan-4-yl)ethyl]benzoic acid

C14H18O3 — CID 115040159

IUPAC4-[1-(oxan-4-yl)ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)C1CCOCC1
InChIInChI=1S/C14H18O3/c1-10(12-6-8-17-9-7-12)11-2-4-13(5-3-11)14(15)16/h2-5,10,12H,6-9H2,1H3,(H,15,16)
InChIKeyHMCNUFYARLNEIY-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.91
Rot. Bonds3

About 4-[1-(oxan-4-yl)ethyl]benzoic acid

4-[1-(oxan-4-yl)ethyl]benzoic acid (PubChem CID 115040159) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[1-(oxan-4-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(oxan-4-yl)ethyl]benzoic acid
PubChem CID115040159
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name4-[1-(oxan-4-yl)ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)C1CCOCC1
InChIInChI=1S/C14H18O3/c1-10(12-6-8-17-9-7-12)11-2-4-13(5-3-11)14(15)16/h2-5,10,12H,6-9H2,1H3,(H,15,16)
InChIKeyHMCNUFYARLNEIY-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115024237
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4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
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2-(4-fluorophenyl)-2-(oxan-4-yl)acetic acid
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CID 150323599
oxan-4-yl-(4-propan-2-ylphenyl)methanone
CID 62905290
4-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 83150735
4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzoic acid;hydrochloride
CID 171266506
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-4-yl)ethyl]benzoic acid?
The IUPAC name of 4-[1-(oxan-4-yl)ethyl]benzoic acid (CID 115040159) is 4-[1-(oxan-4-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[1-(oxan-4-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[1-(oxan-4-yl)ethyl]benzoic acid is CC(c1ccc(C(=O)O)cc1)C1CCOCC1.
What is the InChIKey of 4-[1-(oxan-4-yl)ethyl]benzoic acid?
The InChIKey is HMCNUFYARLNEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(12-6-8-17-9-7-12)11-2-4-13(5-3-11)14(15)16/h2-5,10,12H,6-9H2,1H3,(H,15,16).
What are the key properties of 4-[1-(oxan-4-yl)ethyl]benzoic acid?
4-[1-(oxan-4-yl)ethyl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 115040159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).