2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate

C45H47O10-5 — CID 158623764

IUPAC2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate
SMILESC.Cc1cc(C)cc(C(=O)[O-])c1.Cc1ccc(C(=O)[O-])cc1C.Cc1ccc(C)c(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1C
InChIInChI=1S/4C9H10O2.C8H8O2.CH4/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-4-8(9(10)11)5-7(6)2;1-6-3-4-7(2)8(5-6)9(10)11;1-6-4-3-5-8(7(6)2)9(10)11;1-6-3-2-4-7(5-6)8(9)10;/h4*3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10);1H4/p-5
InChIKeyHYIDNVXQADMBAT-UHFFFAOYSA-I
MW747.86 g/mol
LogP3.66
Rot. Bonds5

About 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate

2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate (PubChem CID 158623764) has the molecular formula C45H47O10-5 and a molecular weight of 747.86 g/mol. Its IUPAC name is 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate.

Molecular Properties

Compound Name2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate
PubChem CID158623764
Molecular FormulaC45H47O10-5
Molecular Weight747.86 g/mol
Exact Mass747.32
IUPAC Name2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate
SMILESC.Cc1cc(C)cc(C(=O)[O-])c1.Cc1ccc(C(=O)[O-])cc1C.Cc1ccc(C)c(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1C
InChIInChI=1S/4C9H10O2.C8H8O2.CH4/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-4-8(9(10)11)5-7(6)2;1-6-3-4-7(2)8(5-6)9(10)11;1-6-4-3-5-8(7(6)2)9(10)11;1-6-3-2-4-7(5-6)8(9)10;/h4*3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10);1H4/p-5
InChIKeyHYIDNVXQADMBAT-UHFFFAOYSA-I
XLogP3.66
TPSA200.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.86
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene
CID 157136290
gallium tris(3-methylbenzoate)
CID 22604030
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
CID 101297342
CID 101297342
methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
CID 158693883
bis(3,4-dimethylphenyl)methanone;1-[(3,4-dimethylphenyl)-difluoromethyl]-2,3-dimethylbenzene;1-[(3,4-dimethylphenyl)-difluoromethyl]-3,5-dimethylbenzene;2-[(3,4-dimethylphenyl)-difluoromethyl]-1,4-dimethylbenzene;4-[(3,4-dimethylphenyl)-difluoromethyl]-1,2-dimethylbenzene;(2,3-dimethylphenyl)-(3,4-dimethylphenyl)methanone;(2,5-dimethylphenyl)-(3,4-dimethylphenyl)methanone;(3,4-dimethylphenyl)-(3,5-dimethylphenyl)methanone;1-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbenzene;2-[(3,4-dimethylphenyl)methyl]-1,4-dimethylbenzene;methane
CID 160799326
bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 162078013
azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate
CID 139085668
(2,5-dimethylphenyl)-(3-iodophenyl)methanone
CID 43159705
2-(3,5-dimethylbenzoyl)benzoate
CID 4526891
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate?
The IUPAC name of 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate (CID 158623764) is 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate.
What is the SMILES notation for 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate?
The canonical SMILES for 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate is C.Cc1cc(C)cc(C(=O)[O-])c1.Cc1ccc(C(=O)[O-])cc1C.Cc1ccc(C)c(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1C.
What is the InChIKey of 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate?
The InChIKey is HYIDNVXQADMBAT-UHFFFAOYSA-I. The full InChI is InChI=1S/4C9H10O2.C8H8O2.CH4/c1-6-3-7(2)5-8(4-6)9(10)11;1-6-3-4-8(9(10)11)5-7(6)2;1-6-3-4-7(2)8(5-6)9(10)11;1-6-4-3-5-8(7(6)2)9(10)11;1-6-3-2-4-7(5-6)8(9)10;/h4*3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10);1H4/p-5.
What are the key properties of 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate?
2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate has a molecular weight of 747.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzoate;2,5-dimethylbenzoate;3,4-dimethylbenzoate;3,5-dimethylbenzoate;methane;3-methylbenzoate is sourced from PubChem (CID 158623764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).