3-methylphthalic acid;2-propyloxane

C17H24O5 — CID 175171626

IUPAC3-methylphthalic acid;2-propyloxane
SMILESCCCC1CCCCO1.Cc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H8O4.C8H16O/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;1-2-5-8-6-3-4-7-9-8/h2-4H,1H3,(H,10,11)(H,12,13);8H,2-7H2,1H3
InChIKeyQXMNNOAQRJEZLH-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.75
Rot. Bonds4

About 3-methylphthalic acid;2-propyloxane

3-methylphthalic acid;2-propyloxane (PubChem CID 175171626) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-methylphthalic acid;2-propyloxane.

Molecular Properties

Compound Name3-methylphthalic acid;2-propyloxane
PubChem CID175171626
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name3-methylphthalic acid;2-propyloxane
SMILESCCCC1CCCCO1.Cc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H8O4.C8H16O/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;1-2-5-8-6-3-4-7-9-8/h2-4H,1H3,(H,10,11)(H,12,13);8H,2-7H2,1H3
InChIKeyQXMNNOAQRJEZLH-UHFFFAOYSA-N
XLogP3.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65158626
2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
CID 114135752
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835
3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 62648696
2-methyl-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115543363
2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
CID 104546797
1-(2,6-difluorophenyl)-3-(oxan-2-yl)propan-1-one
CID 114972950
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
2-(oxan-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241352
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393
3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
CID 122573168

Frequently Asked Questions

What is the IUPAC name of 3-methylphthalic acid;2-propyloxane?
The IUPAC name of 3-methylphthalic acid;2-propyloxane (CID 175171626) is 3-methylphthalic acid;2-propyloxane.
What is the SMILES notation for 3-methylphthalic acid;2-propyloxane?
The canonical SMILES for 3-methylphthalic acid;2-propyloxane is CCCC1CCCCO1.Cc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-methylphthalic acid;2-propyloxane?
The InChIKey is QXMNNOAQRJEZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C8H16O/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;1-2-5-8-6-3-4-7-9-8/h2-4H,1H3,(H,10,11)(H,12,13);8H,2-7H2,1H3.
What are the key properties of 3-methylphthalic acid;2-propyloxane?
3-methylphthalic acid;2-propyloxane has a molecular weight of 308.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylphthalic acid;2-propyloxane is sourced from PubChem (CID 175171626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).