3-methoxy-4-(oxan-4-yloxy)benzoic acid

C13H16O5 — CID 63935592

IUPAC3-methoxy-4-(oxan-4-yloxy)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC1CCOCC1
InChIInChI=1S/C13H16O5/c1-16-12-8-9(13(14)15)2-3-11(12)18-10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15)
InChIKeyOBAPRSNANHIAGE-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.95
Rot. Bonds4

About 3-methoxy-4-(oxan-4-yloxy)benzoic acid

3-methoxy-4-(oxan-4-yloxy)benzoic acid (PubChem CID 63935592) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-methoxy-4-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(oxan-4-yloxy)benzoic acid
PubChem CID63935592
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-methoxy-4-(oxan-4-yloxy)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC1CCOCC1
InChIInChI=1S/C13H16O5/c1-16-12-8-9(13(14)15)2-3-11(12)18-10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15)
InChIKeyOBAPRSNANHIAGE-UHFFFAOYSA-N
XLogP1.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-(oxan-4-ylamino)benzoic acid
CID 55229938
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
2-[(4-cyclopentyloxy-3-methoxybenzoyl)-(oxan-4-yl)amino]acetic acid
CID 126775681
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713
2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid
CID 117473278
3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 3-methoxy-4-(oxan-4-yloxy)benzoic acid (CID 63935592) is 3-methoxy-4-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 3-methoxy-4-(oxan-4-yloxy)benzoic acid is COc1cc(C(=O)O)ccc1OC1CCOCC1.
What is the InChIKey of 3-methoxy-4-(oxan-4-yloxy)benzoic acid?
The InChIKey is OBAPRSNANHIAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-12-8-9(13(14)15)2-3-11(12)18-10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15).
What are the key properties of 3-methoxy-4-(oxan-4-yloxy)benzoic acid?
3-methoxy-4-(oxan-4-yloxy)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 63935592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).