1,2-bis(2,4,4-trimethylpentan-2-yl)benzene

C22H38 — CID 19766935

IUPAC1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1ccccc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C22H38/c1-19(2,3)15-21(7,8)17-13-11-12-14-18(17)22(9,10)16-20(4,5)6/h11-14H,15-16H2,1-10H3
InChIKeyTVQQEGXZKRIZNC-UHFFFAOYSA-N
MW302.55 g/mol
LogP7.11
Rot. Bonds4

About 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene

1,2-bis(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 19766935) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID19766935
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1ccccc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C22H38/c1-19(2,3)15-21(7,8)17-13-11-12-14-18(17)22(9,10)16-20(4,5)6/h11-14H,15-16H2,1-10H3
InChIKeyTVQQEGXZKRIZNC-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(2,4,4-trimethylpentan-2-yl)aniline
CID 67789986
barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene
CID 18406426
2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87507091
phenyl-[2-(2,4,4-trimethylpentan-2-yl)phenyl]diazene
CID 88827442
CID 158792811
CID 158792811
methanamine;methane;2,4,4-trimethylpentan-2-ylbenzene
CID 144516441
2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene
CID 156777542
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
CID 146309199
7-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran
CID 173236217
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257
1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 19017896
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene (CID 19766935) is 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene is CC(C)(C)CC(C)(C)c1ccccc1C(C)(C)CC(C)(C)C.
What is the InChIKey of 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is TVQQEGXZKRIZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-19(2,3)15-21(7,8)17-13-11-12-14-18(17)22(9,10)16-20(4,5)6/h11-14H,15-16H2,1-10H3.
What are the key properties of 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene?
1,2-bis(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 302.55 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 19766935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).