ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene

C76H114O12-2 — CID 157136290

IUPACethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene
SMILESC.C.C.C.C.C.C.C.C.C.CC.CC.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)[O-])cc1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1C(=O)O.Cc1ccccc1C(=O)[O-]
InChIInChI=1S/6C8H8O2.2C7H8.2C2H6.10CH4/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;2*1-6-4-2-3-5-7(6)8(9)10;2*1-7-5-3-2-4-6-7;2*1-2;;;;;;;;;;/h6*2-5H,1H3,(H,9,10);2*2-6H,1H3;2*1-2H3;10*1H4/p-2
InChIKeyAJQVUJHCSWUQGG-UHFFFAOYSA-L
MW1219.74 g/mol
LogP19.89
Rot. Bonds6

About ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene

ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene (PubChem CID 157136290) has the molecular formula C76H114O12-2 and a molecular weight of 1219.74 g/mol. Its IUPAC name is ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene.

Molecular Properties

Compound Nameethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene
PubChem CID157136290
Molecular FormulaC76H114O12-2
Molecular Weight1219.74 g/mol
Exact Mass1218.83
IUPAC Nameethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene
SMILESC.C.C.C.C.C.C.C.C.C.CC.CC.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)[O-])cc1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1C(=O)O.Cc1ccccc1C(=O)[O-]
InChIInChI=1S/6C8H8O2.2C7H8.2C2H6.10CH4/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;2*1-6-4-2-3-5-7(6)8(9)10;2*1-7-5-3-2-4-6-7;2*1-2;;;;;;;;;;/h6*2-5H,1H3,(H,9,10);2*2-6H,1H3;2*1-2H3;10*1H4/p-2
InChIKeyAJQVUJHCSWUQGG-UHFFFAOYSA-L
XLogP19.89
TPSA229.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.74
LogP ≤ 519.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene with MolForge

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Related Compounds

3-methylbenzoic acid
CID 7418
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CID 158623764
magnesium;4-tert-butylbenzoate;2-methylbenzoate
CID 139776213
benzoic acid;4-methylbenzoic acid
CID 71272637
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
2-(3-methylbenzoyl)benzoic acid
CID 2801746
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
CID 173357348
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene?
The IUPAC name of ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene (CID 157136290) is ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene.
What is the SMILES notation for ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene?
The canonical SMILES for ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene is C.C.C.C.C.C.C.C.C.C.CC.CC.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)[O-])cc1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1C(=O)O.Cc1ccccc1C(=O)[O-].
What is the InChIKey of ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene?
The InChIKey is AJQVUJHCSWUQGG-UHFFFAOYSA-L. The full InChI is InChI=1S/6C8H8O2.2C7H8.2C2H6.10CH4/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;2*1-6-4-2-3-5-7(6)8(9)10;2*1-7-5-3-2-4-6-7;2*1-2;;;;;;;;;;/h6*2-5H,1H3,(H,9,10);2*2-6H,1H3;2*1-2H3;10*1H4/p-2.
What are the key properties of ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene?
ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene has a molecular weight of 1219.74 g/mol, XLogP of 19.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methylbenzoate;4-methylbenzoate;2-methylbenzoic acid;bis(3-methylbenzoic acid);4-methylbenzoic acid;toluene is sourced from PubChem (CID 157136290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).