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

C15H20O5 — CID 62387265

IUPAC4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1COCC1CCOCC1
InChIInChI=1S/C15H20O5/c1-18-14-3-2-12(15(16)17)8-13(14)10-20-9-11-4-6-19-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3,(H,16,17)
InChIKeyKHNOFHJRXZUCIT-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.34
Rot. Bonds6

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

4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid (PubChem CID 62387265) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
PubChem CID62387265
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1COCC1CCOCC1
InChIInChI=1S/C15H20O5/c1-18-14-3-2-12(15(16)17)8-13(14)10-20-9-11-4-6-19-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3,(H,16,17)
InChIKeyKHNOFHJRXZUCIT-UHFFFAOYSA-N
XLogP2.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-(oxolan-2-ylmethoxymethyl)benzoic acid
CID 62023686
2-(oxan-4-ylmethoxymethyl)benzoic acid
CID 55134340
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
CID 102765515
4-methoxy-3-(oxan-4-ylamino)benzoic acid
CID 55229938
4-methoxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 63971622
[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
CID 65327500
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
[3-(cyclopropylmethoxymethyl)-4-methoxyphenyl]methanol
CID 62017661
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
CID 62386977

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid?
The IUPAC name of 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid (CID 62387265) is 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid?
The canonical SMILES for 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid is COc1ccc(C(=O)O)cc1COCC1CCOCC1.
What is the InChIKey of 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid?
The InChIKey is KHNOFHJRXZUCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-18-14-3-2-12(15(16)17)8-13(14)10-20-9-11-4-6-19-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3,(H,16,17).
What are the key properties of 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid?
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid is sourced from PubChem (CID 62387265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).