2-(oxan-4-ylmethoxymethyl)benzoic acid

C14H18O4 — CID 55134340

IUPAC2-(oxan-4-ylmethoxymethyl)benzoic acid
SMILESO=C(O)c1ccccc1COCC1CCOCC1
InChIInChI=1S/C14H18O4/c15-14(16)13-4-2-1-3-12(13)10-18-9-11-5-7-17-8-6-11/h1-4,11H,5-10H2,(H,15,16)
InChIKeyDTKUYEPASBEBLA-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.33
Rot. Bonds5

About 2-(oxan-4-ylmethoxymethyl)benzoic acid

2-(oxan-4-ylmethoxymethyl)benzoic acid (PubChem CID 55134340) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(oxan-4-ylmethoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethoxymethyl)benzoic acid
PubChem CID55134340
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(oxan-4-ylmethoxymethyl)benzoic acid
SMILESO=C(O)c1ccccc1COCC1CCOCC1
InChIInChI=1S/C14H18O4/c15-14(16)13-4-2-1-3-12(13)10-18-9-11-5-7-17-8-6-11/h1-4,11H,5-10H2,(H,15,16)
InChIKeyDTKUYEPASBEBLA-UHFFFAOYSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(oxan-4-ylmethoxymethyl)phenyl]methanamine
CID 62382964
2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
CID 54977500
5-fluoro-2-(oxolan-3-ylmethoxymethyl)benzoic acid
CID 63292791
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
CID 62387265
2-(cyclopropylmethoxymethyl)benzohydrazide
CID 63575207
2-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199375
3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 62381602
2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
CID 43473193
1-(2-fluorophenyl)-2-(oxan-4-ylmethoxy)ethanone
CID 62381911
4-(phenylmethoxymethyl)oxepane
CID 151980287
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
CID 62650307
2-(cyclopentyloxymethyl)benzoic acid
CID 43473147

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethoxymethyl)benzoic acid?
The IUPAC name of 2-(oxan-4-ylmethoxymethyl)benzoic acid (CID 55134340) is 2-(oxan-4-ylmethoxymethyl)benzoic acid.
What is the SMILES notation for 2-(oxan-4-ylmethoxymethyl)benzoic acid?
The canonical SMILES for 2-(oxan-4-ylmethoxymethyl)benzoic acid is O=C(O)c1ccccc1COCC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethoxymethyl)benzoic acid?
The InChIKey is DTKUYEPASBEBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c15-14(16)13-4-2-1-3-12(13)10-18-9-11-5-7-17-8-6-11/h1-4,11H,5-10H2,(H,15,16).
What are the key properties of 2-(oxan-4-ylmethoxymethyl)benzoic acid?
2-(oxan-4-ylmethoxymethyl)benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethoxymethyl)benzoic acid is sourced from PubChem (CID 55134340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).