ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid

C20H26O9 — CID 162180996

IUPACethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
SMILESCCO.CCOC(=O)c1ccc(O)c(OC)c1.COc1cc(C(=O)O)ccc1O
InChIInChI=1S/C10H12O4.C8H8O4.C2H6O/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3/h4-6,11H,3H2,1-2H3;2-4,9H,1H3,(H,10,11);3H,2H2,1H3
InChIKeyZPABAOGEGHBFAU-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.68
Rot. Bonds5

About ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid

ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid (PubChem CID 162180996) has the molecular formula C20H26O9 and a molecular weight of 410.42 g/mol. Its IUPAC name is ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Nameethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
PubChem CID162180996
Molecular FormulaC20H26O9
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Nameethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
SMILESCCO.CCOC(=O)c1ccc(O)c(OC)c1.COc1cc(C(=O)O)ccc1O
InChIInChI=1S/C10H12O4.C8H8O4.C2H6O/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3/h4-6,11H,3H2,1-2H3;2-4,9H,1H3,(H,10,11);3H,2H2,1H3
InChIKeyZPABAOGEGHBFAU-UHFFFAOYSA-N
XLogP2.68
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane
CID 159042504
4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
CID 88883544
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid?
The IUPAC name of ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid (CID 162180996) is ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid.
What is the SMILES notation for ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid?
The canonical SMILES for ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid is CCO.CCOC(=O)c1ccc(O)c(OC)c1.COc1cc(C(=O)O)ccc1O.
What is the InChIKey of ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid?
The InChIKey is ZPABAOGEGHBFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C8H8O4.C2H6O/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3/h4-6,11H,3H2,1-2H3;2-4,9H,1H3,(H,10,11);3H,2H2,1H3.
What are the key properties of ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid?
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid has a molecular weight of 410.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 162180996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).