4-[2-(oxan-4-yl)ethyl]benzoic acid

C14H18O3 — CID 134814520

IUPAC4-[2-(oxan-4-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2CCOCC2)cc1
InChIInChI=1S/C14H18O3/c15-14(16)13-5-3-11(4-6-13)1-2-12-7-9-17-10-8-12/h3-6,12H,1-2,7-10H2,(H,15,16)
InChIKeyCTRVEQYENFRQML-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.74
Rot. Bonds4

About 4-[2-(oxan-4-yl)ethyl]benzoic acid

4-[2-(oxan-4-yl)ethyl]benzoic acid (PubChem CID 134814520) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[2-(oxan-4-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(oxan-4-yl)ethyl]benzoic acid
PubChem CID134814520
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name4-[2-(oxan-4-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2CCOCC2)cc1
InChIInChI=1S/C14H18O3/c15-14(16)13-5-3-11(4-6-13)1-2-12-7-9-17-10-8-12/h3-6,12H,1-2,7-10H2,(H,15,16)
InChIKeyCTRVEQYENFRQML-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-fluorophenyl)ethyl]oxane
CID 141096687
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid
CID 23468115
4-[3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686884
4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686756
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 129402468
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid
CID 119353374
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(oxan-4-yl)ethyl]benzoic acid (CID 134814520) is 4-[2-(oxan-4-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(oxan-4-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(oxan-4-yl)ethyl]benzoic acid is O=C(O)c1ccc(CCC2CCOCC2)cc1.
What is the InChIKey of 4-[2-(oxan-4-yl)ethyl]benzoic acid?
The InChIKey is CTRVEQYENFRQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c15-14(16)13-5-3-11(4-6-13)1-2-12-7-9-17-10-8-12/h3-6,12H,1-2,7-10H2,(H,15,16).
What are the key properties of 4-[2-(oxan-4-yl)ethyl]benzoic acid?
4-[2-(oxan-4-yl)ethyl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 134814520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).