(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene

C59H68O4 — CID 157093755

IUPAC(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
SMILESC.C.Cc1ccc(C(=O)c2ccc(C)c(C)c2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(OC(=O)c2ccc(C)c(C)c2)cc1.Cc1cccc(C(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C16H16O2.2C16H16O.C9H12.2CH4/c1-11-4-8-15(9-5-11)18-16(17)14-7-6-12(2)13(3)10-14;1-11-4-7-14(8-5-11)16(17)15-9-6-12(2)13(3)10-15;1-11-5-4-6-14(9-11)16(17)15-8-7-12(2)13(3)10-15;1-7-4-5-8(2)9(3)6-7;;/h4-10H,1-3H3;2*4-10H,1-3H3;4-6H,1-3H3;2*1H4
InChIKeyAEYRDEQHIOVFFE-UHFFFAOYSA-N
MW841.19 g/mol
LogP15.40
Rot. Bonds6

About (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene

(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene (PubChem CID 157093755) has the molecular formula C59H68O4 and a molecular weight of 841.19 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
PubChem CID157093755
Molecular FormulaC59H68O4
Molecular Weight841.19 g/mol
Exact Mass840.51
IUPAC Name(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
SMILESC.C.Cc1ccc(C(=O)c2ccc(C)c(C)c2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(OC(=O)c2ccc(C)c(C)c2)cc1.Cc1cccc(C(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C16H16O2.2C16H16O.C9H12.2CH4/c1-11-4-8-15(9-5-11)18-16(17)14-7-6-12(2)13(3)10-14;1-11-4-7-14(8-5-11)16(17)15-9-6-12(2)13(3)10-15;1-11-5-4-6-14(9-11)16(17)15-8-7-12(2)13(3)10-15;1-7-4-5-8(2)9(3)6-7;;/h4-10H,1-3H3;2*4-10H,1-3H3;4-6H,1-3H3;2*1H4
InChIKeyAEYRDEQHIOVFFE-UHFFFAOYSA-N
XLogP15.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.19
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene with MolForge

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Related Compounds

bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
(4-acetylphenyl) 3-methylbenzoate
CID 795319
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
bis(3-methylphenyl)methanone
CID 17848
(3,4-dimethylphenyl)-(4-methoxy-3-methylphenyl)methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 162090190
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159619159
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene?
The IUPAC name of (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene (CID 157093755) is (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene.
What is the SMILES notation for (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene?
The canonical SMILES for (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene is C.C.Cc1ccc(C(=O)c2ccc(C)c(C)c2)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(OC(=O)c2ccc(C)c(C)c2)cc1.Cc1cccc(C(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene?
The InChIKey is AEYRDEQHIOVFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.2C16H16O.C9H12.2CH4/c1-11-4-8-15(9-5-11)18-16(17)14-7-6-12(2)13(3)10-14;1-11-4-7-14(8-5-11)16(17)15-9-6-12(2)13(3)10-15;1-11-5-4-6-14(9-11)16(17)15-8-7-12(2)13(3)10-15;1-7-4-5-8(2)9(3)6-7;;/h4-10H,1-3H3;2*4-10H,1-3H3;4-6H,1-3H3;2*1H4.
What are the key properties of (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene?
(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene has a molecular weight of 841.19 g/mol, XLogP of 15.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene is sourced from PubChem (CID 157093755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).