3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid

C14H16O6 — CID 67925075

IUPAC3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1c(OCCCO)cccc1C(=O)O
InChIInChI=1S/C14H16O6/c1-9(2)14(18)20-12-10(13(16)17)5-3-6-11(12)19-8-4-7-15/h3,5-6,15H,1,4,7-8H2,2H3,(H,16,17)
InChIKeyJUFKPGNGLKSMMV-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.63
Rot. Bonds7

About 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid

3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid (PubChem CID 67925075) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid.

Molecular Properties

Compound Name3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid
PubChem CID67925075
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1c(OCCCO)cccc1C(=O)O
InChIInChI=1S/C14H16O6/c1-9(2)14(18)20-12-10(13(16)17)5-3-6-11(12)19-8-4-7-15/h3,5-6,15H,1,4,7-8H2,2H3,(H,16,17)
InChIKeyJUFKPGNGLKSMMV-UHFFFAOYSA-N
XLogP1.63
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813
3-butoxy-2-methoxybenzoic acid
CID 82161610
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid
CID 159353007
bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid
CID 161076356
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
2-carboxy-6-[[3,5-diiodo-4-(2-methylprop-2-enoyloxy)phenyl]methoxycarbonyl]phenolate
CID 176720466

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid?
The IUPAC name of 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid (CID 67925075) is 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid.
What is the SMILES notation for 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid?
The canonical SMILES for 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid is C=C(C)C(=O)Oc1c(OCCCO)cccc1C(=O)O.
What is the InChIKey of 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid?
The InChIKey is JUFKPGNGLKSMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-9(2)14(18)20-12-10(13(16)17)5-3-6-11(12)19-8-4-7-15/h3,5-6,15H,1,4,7-8H2,2H3,(H,16,17).
What are the key properties of 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid?
3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid is sourced from PubChem (CID 67925075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).