4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid

C11H14O5 — CID 107673437

IUPAC4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCC(O)CO
InChIInChI=1S/C11H14O5/c1-7-4-8(11(14)15)2-3-10(7)16-6-9(13)5-12/h2-4,9,12-13H,5-6H2,1H3,(H,14,15)
InChIKeyDTSDZIMMBBEVRQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.43
Rot. Bonds5

About 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid

4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid (PubChem CID 107673437) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
PubChem CID107673437
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCC(O)CO
InChIInChI=1S/C11H14O5/c1-7-4-8(11(14)15)2-3-10(7)16-6-9(13)5-12/h2-4,9,12-13H,5-6H2,1H3,(H,14,15)
InChIKeyDTSDZIMMBBEVRQ-UHFFFAOYSA-N
XLogP0.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)-3-methylphenyl]ethanone
CID 112705150
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid (CID 107673437) is 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1OCC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid?
The InChIKey is DTSDZIMMBBEVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7-4-8(11(14)15)2-3-10(7)16-6-9(13)5-12/h2-4,9,12-13H,5-6H2,1H3,(H,14,15).
What are the key properties of 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid?
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid is sourced from PubChem (CID 107673437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).