ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene

C39H54 — CID 143113149

IUPACethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene
SMILESC.C.C=CC(=C)Cc1cccc(C)c1.CC.Cc1cccc(C)c1.Cc1cccc(Cc2cccc(C)c2)c1
InChIInChI=1S/C15H16.C12H14.C8H10.C2H6.2CH4/c1-12-5-3-7-14(9-12)11-15-8-4-6-13(2)10-15;1-4-10(2)8-12-7-5-6-11(3)9-12;1-7-4-3-5-8(2)6-7;1-2;;/h3-10H,11H2,1-2H3;4-7,9H,1-2,8H2,3H3;3-6H,1-2H3;1-2H3;2*1H4
InChIKeyVMWRLMXQAXLUQH-UHFFFAOYSA-N
MW522.86 g/mol
LogP11.78
Rot. Bonds5

About ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene

ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene (PubChem CID 143113149) has the molecular formula C39H54 and a molecular weight of 522.86 g/mol. Its IUPAC name is ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene.

Molecular Properties

Compound Nameethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene
PubChem CID143113149
Molecular FormulaC39H54
Molecular Weight522.86 g/mol
Exact Mass522.42
IUPAC Nameethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene
SMILESC.C.C=CC(=C)Cc1cccc(C)c1.CC.Cc1cccc(C)c1.Cc1cccc(Cc2cccc(C)c2)c1
InChIInChI=1S/C15H16.C12H14.C8H10.C2H6.2CH4/c1-12-5-3-7-14(9-12)11-15-8-4-6-13(2)10-15;1-4-10(2)8-12-7-5-6-11(3)9-12;1-7-4-3-5-8(2)6-7;1-2;;/h3-10H,11H2,1-2H3;4-7,9H,1-2,8H2,3H3;3-6H,1-2H3;1-2H3;2*1H4
InChIKeyVMWRLMXQAXLUQH-UHFFFAOYSA-N
XLogP11.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;1,3-xylene
CID 145463381
1,2-dimethyl-4-[(3-methylphenyl)methyl]benzene
CID 20706895
1-iodo-3-[(3-methylphenyl)methyl]benzene
CID 155312038
penta-1,4-diene;1,3-xylene
CID 173131413
ethane;1-ethyl-3-methylbenzene;methane;propane
CID 161003738
ethane;methanol;1,3-xylene
CID 156743127
ethane;1,3-xylene
CID 54570178
ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 145217102
1-bromo-4-[(3-methylphenyl)methyl]benzene
CID 67156138
azanium 2-(3-methylphenyl)acetate
CID 141323779
ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
ethane;1-ethyl-3-methylbenzene;formaldehyde
CID 172563625

Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene?
The IUPAC name of ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene (CID 143113149) is ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene.
What is the SMILES notation for ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene?
The canonical SMILES for ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene is C.C.C=CC(=C)Cc1cccc(C)c1.CC.Cc1cccc(C)c1.Cc1cccc(Cc2cccc(C)c2)c1.
What is the InChIKey of ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene?
The InChIKey is VMWRLMXQAXLUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C12H14.C8H10.C2H6.2CH4/c1-12-5-3-7-14(9-12)11-15-8-4-6-13(2)10-15;1-4-10(2)8-12-7-5-6-11(3)9-12;1-7-4-3-5-8(2)6-7;1-2;;/h3-10H,11H2,1-2H3;4-7,9H,1-2,8H2,3H3;3-6H,1-2H3;1-2H3;2*1H4.
What are the key properties of ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene?
ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene has a molecular weight of 522.86 g/mol, XLogP of 11.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-methyl-3-(2-methylidenebut-3-enyl)benzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1,3-xylene is sourced from PubChem (CID 143113149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).