butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene

C45H76 — CID 163798008

IUPACbutane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene
SMILESCCC(C)(C)CC.CCC(CC)(CC)CC.CCCC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1cccc(C)c1
InChIInChI=1S/C17H20.C9H20.C8H10.C7H16.C4H10/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-5-9(6-2,7-3)8-4;1-7-4-3-5-8(2)6-7;1-5-7(3,4)6-2;1-3-4-2/h5-12H,1-4H3;5-8H2,1-4H3;3-6H,1-2H3;5-6H2,1-4H3;3-4H2,1-2H3
InChIKeyNCNFHAGSXDFRFX-UHFFFAOYSA-N
MW617.10 g/mol
LogP15.18
Rot. Bonds9

About butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene

butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene (PubChem CID 163798008) has the molecular formula C45H76 and a molecular weight of 617.10 g/mol. Its IUPAC name is butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene.

Molecular Properties

Compound Namebutane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene
PubChem CID163798008
Molecular FormulaC45H76
Molecular Weight617.10 g/mol
Exact Mass616.59
IUPAC Namebutane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene
SMILESCCC(C)(C)CC.CCC(CC)(CC)CC.CCCC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1cccc(C)c1
InChIInChI=1S/C17H20.C9H20.C8H10.C7H16.C4H10/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-5-9(6-2,7-3)8-4;1-7-4-3-5-8(2)6-7;1-5-7(3,4)6-2;1-3-4-2/h5-12H,1-4H3;5-8H2,1-4H3;3-6H,1-2H3;5-6H2,1-4H3;3-4H2,1-2H3
InChIKeyNCNFHAGSXDFRFX-UHFFFAOYSA-N
XLogP15.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene;1,4-xylene
CID 167696402
butane;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
CID 159232750
butane;methane;1,3-xylene;1,4-xylene
CID 159094623
3,3-dimethylpentane;ethane;1,4-xylene
CID 142196202
1-methyl-4-[2-[4-[2-(4-methylphenyl)butan-2-yl]phenyl]propan-2-yl]benzene
CID 145063959
1-methyl-4-[2-[3-[2-methyl-2-(4-methylphenyl)propyl]phenyl]propan-2-yl]benzene
CID 143650354
1-methyl-4-[2-(3-propylphenyl)propan-2-yl]benzene
CID 123328001
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
methane;1,3-xylene;1,4-xylene
CID 161051420
ethane;1,3-xylene;1,4-xylene
CID 145425556
1,4-diethylbenzene;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 159662015
1-[1,1-bis(4-methylphenyl)ethyl]-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 20734477

Frequently Asked Questions

What is the IUPAC name of butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene?
The IUPAC name of butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene (CID 163798008) is butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene.
What is the SMILES notation for butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene?
The canonical SMILES for butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene is CCC(C)(C)CC.CCC(CC)(CC)CC.CCCC.Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.Cc1cccc(C)c1.
What is the InChIKey of butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene?
The InChIKey is NCNFHAGSXDFRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C9H20.C8H10.C7H16.C4H10/c1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-5-9(6-2,7-3)8-4;1-7-4-3-5-8(2)6-7;1-5-7(3,4)6-2;1-3-4-2/h5-12H,1-4H3;5-8H2,1-4H3;3-6H,1-2H3;5-6H2,1-4H3;3-4H2,1-2H3.
What are the key properties of butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene?
butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene has a molecular weight of 617.10 g/mol, XLogP of 15.18, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene is sourced from PubChem (CID 163798008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).