3-[2-(2-hydroxypropoxy)propyl]phthalic acid

C14H18O6 — CID 139699680

IUPAC3-[2-(2-hydroxypropoxy)propyl]phthalic acid
SMILESCC(O)COC(C)Cc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H18O6/c1-8(15)7-20-9(2)6-10-4-3-5-11(13(16)17)12(10)14(18)19/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKTZHUJUALCRORZ-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.41
Rot. Bonds7

About 3-[2-(2-hydroxypropoxy)propyl]phthalic acid

3-[2-(2-hydroxypropoxy)propyl]phthalic acid (PubChem CID 139699680) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[2-(2-hydroxypropoxy)propyl]phthalic acid.

Molecular Properties

Compound Name3-[2-(2-hydroxypropoxy)propyl]phthalic acid
PubChem CID139699680
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name3-[2-(2-hydroxypropoxy)propyl]phthalic acid
SMILESCC(O)COC(C)Cc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H18O6/c1-8(15)7-20-9(2)6-10-4-3-5-11(13(16)17)12(10)14(18)19/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKTZHUJUALCRORZ-UHFFFAOYSA-N
XLogP1.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-hydroxypropoxy)propyl]terephthalic acid
CID 139699704
3-(3-hydroxybutyl)phthalic acid
CID 172943535
2-hydroxybenzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 57351297
2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
CID 162921751
2-hydroxybenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2,3-triol
CID 66883017
CID 86730690
CID 86730690
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 67710073
3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid
CID 150809494
3-(11-methyldodecyl)phthalic acid
CID 69475876
3-(2-hydroxypropanoyl)phthalic acid
CID 122441279
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
CID 174975756
3-ethoxy-2-(2-hydroxypropoxy)benzoic acid
CID 60884976

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxypropoxy)propyl]phthalic acid?
The IUPAC name of 3-[2-(2-hydroxypropoxy)propyl]phthalic acid (CID 139699680) is 3-[2-(2-hydroxypropoxy)propyl]phthalic acid.
What is the SMILES notation for 3-[2-(2-hydroxypropoxy)propyl]phthalic acid?
The canonical SMILES for 3-[2-(2-hydroxypropoxy)propyl]phthalic acid is CC(O)COC(C)Cc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[2-(2-hydroxypropoxy)propyl]phthalic acid?
The InChIKey is KTZHUJUALCRORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-8(15)7-20-9(2)6-10-4-3-5-11(13(16)17)12(10)14(18)19/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(2-hydroxypropoxy)propyl]phthalic acid?
3-[2-(2-hydroxypropoxy)propyl]phthalic acid has a molecular weight of 282.29 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxypropoxy)propyl]phthalic acid is sourced from PubChem (CID 139699680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).