benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid

C60H64O24 — CID 160911444

IUPACbenzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1O.COc1cc(C(=O)O)cc(OC)c1OC.COc1cc(C(=O)O)ccc1C.COc1ccc(C(=O)O)cc1OC.COc1cccc(C(=O)O)c1.Cc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H12O5.C9H10O5.C9H10O4.C9H10O3.C8H8O3.C8H8O2.C7H6O2/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;1-13-6-3-5(9(11)12)4-7(14-2)8(6)10;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-6-3-4-7(9(10)11)5-8(6)12-2;1-11-7-4-2-3-6(5-7)8(9)10;1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,11,12);3-4,10H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10);2-5H,1H3,(H,9,10);1-5H,(H,8,9)
InChIKeySQVKJXXLCZCLFE-UHFFFAOYSA-N
MW1169.15 g/mol
LogP10.09
Rot. Bonds16

About benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid

benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid (PubChem CID 160911444) has the molecular formula C60H64O24 and a molecular weight of 1169.15 g/mol. Its IUPAC name is benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Namebenzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid
PubChem CID160911444
Molecular FormulaC60H64O24
Molecular Weight1169.15 g/mol
Exact Mass1168.38
IUPAC Namebenzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1O.COc1cc(C(=O)O)cc(OC)c1OC.COc1cc(C(=O)O)ccc1C.COc1ccc(C(=O)O)cc1OC.COc1cccc(C(=O)O)c1.Cc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H12O5.C9H10O5.C9H10O4.C9H10O3.C8H8O3.C8H8O2.C7H6O2/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;1-13-6-3-5(9(11)12)4-7(14-2)8(6)10;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-6-3-4-7(9(10)11)5-8(6)12-2;1-11-7-4-2-3-6(5-7)8(9)10;1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,11,12);3-4,10H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10);2-5H,1H3,(H,9,10);1-5H,(H,8,9)
InChIKeySQVKJXXLCZCLFE-UHFFFAOYSA-N
XLogP10.09
TPSA364.40 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.15
LogP ≤ 510.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(3-methoxyphenyl)-5-methylbenzoic acid
CID 54308818
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
4-[3-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11462658
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
benzoic acid;4-methylbenzoic acid
CID 71272637
3-methoxy-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 55161660
[2-hydroxy-4-[4-(2-methoxyphenoxy)butoxy]-3-methylphenyl]-(3-methoxyphenyl)methanone
CID 176768272

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid?
The IUPAC name of benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid (CID 160911444) is benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid?
The canonical SMILES for benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1O.COc1cc(C(=O)O)cc(OC)c1OC.COc1cc(C(=O)O)ccc1C.COc1ccc(C(=O)O)cc1OC.COc1cccc(C(=O)O)c1.Cc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid?
The InChIKey is SQVKJXXLCZCLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5.C9H10O5.C9H10O4.C9H10O3.C8H8O3.C8H8O2.C7H6O2/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;1-13-6-3-5(9(11)12)4-7(14-2)8(6)10;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-6-3-4-7(9(10)11)5-8(6)12-2;1-11-7-4-2-3-6(5-7)8(9)10;1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,11,12);3-4,10H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10);2-5H,1H3,(H,9,10);1-5H,(H,8,9).
What are the key properties of benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid?
benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid has a molecular weight of 1169.15 g/mol, XLogP of 10.09, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3,4-dimethoxybenzoic acid;4-hydroxy-3,5-dimethoxybenzoic acid;3-methoxybenzoic acid;3-methoxy-4-methylbenzoic acid;4-methylbenzoic acid;3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 160911444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).