ethane;3-methylpentan-3-ylbenzene

C16H30 — CID 90745317

IUPACethane;3-methylpentan-3-ylbenzene
SMILESCC.CC.CCC(C)(CC)c1ccccc1
InChIInChI=1S/C12H18.2C2H6/c1-4-12(3,5-2)11-9-7-6-8-10-11;2*1-2/h6-10H,4-5H2,1-3H3;2*1-2H3
InChIKeyDTGKNEPNHZDYRA-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.82
Rot. Bonds3

About ethane;3-methylpentan-3-ylbenzene

ethane;3-methylpentan-3-ylbenzene (PubChem CID 90745317) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is ethane;3-methylpentan-3-ylbenzene.

Molecular Properties

Compound Nameethane;3-methylpentan-3-ylbenzene
PubChem CID90745317
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Nameethane;3-methylpentan-3-ylbenzene
SMILESCC.CC.CCC(C)(CC)c1ccccc1
InChIInChI=1S/C12H18.2C2H6/c1-4-12(3,5-2)11-9-7-6-8-10-11;2*1-2/h6-10H,4-5H2,1-3H3;2*1-2H3
InChIKeyDTGKNEPNHZDYRA-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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[4-methyl-2-(2-methyl-2-phenylpropyl)-4-phenylhexan-2-yl]benzene
CID 18739287
2-chlorobutan-2-ylbenzene;ethane
CID 123404536
ethane;methanol;methoxymethane;[4-methyl-2-(2-methyl-2-phenylpropyl)-4-phenylhexan-2-yl]benzene
CID 91457518
N-(2-methyl-2-phenylbutyl)formamide
CID 149429107
[2-(2,4-dimethyl-2,4-diphenylpentyl)-5,7-dimethyl-5,7-diphenylnonan-2-yl]benzene
CID 20612915
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
2-phenylpropan-2-ylbenzene
CID 13065
6-methyl-6-phenyloctan-4-one
CID 142684027
4-(3-methylpentan-3-yl)benzenethiol
CID 129033225
1-iodo-4-(3-methylpentan-3-yl)benzene
CID 170407993
3,3,4,5,5-pentamethylheptan-4-ylbenzene
CID 144815892

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylpentan-3-ylbenzene?
The IUPAC name of ethane;3-methylpentan-3-ylbenzene (CID 90745317) is ethane;3-methylpentan-3-ylbenzene.
What is the SMILES notation for ethane;3-methylpentan-3-ylbenzene?
The canonical SMILES for ethane;3-methylpentan-3-ylbenzene is CC.CC.CCC(C)(CC)c1ccccc1.
What is the InChIKey of ethane;3-methylpentan-3-ylbenzene?
The InChIKey is DTGKNEPNHZDYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.2C2H6/c1-4-12(3,5-2)11-9-7-6-8-10-11;2*1-2/h6-10H,4-5H2,1-3H3;2*1-2H3.
What are the key properties of ethane;3-methylpentan-3-ylbenzene?
ethane;3-methylpentan-3-ylbenzene has a molecular weight of 222.42 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylpentan-3-ylbenzene is sourced from PubChem (CID 90745317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).