bis(3-methylhexane);1,2,3-trimethylcyclobutane

C21H46 — CID 162022066

IUPACbis(3-methylhexane);1,2,3-trimethylcyclobutane
SMILESCC1CC(C)C1C.CCCC(C)CC.CCCC(C)CC
InChIInChI=1S/C7H14.2C7H16/c1-5-4-6(2)7(5)3;2*1-4-6-7(3)5-2/h5-7H,4H2,1-3H3;2*7H,4-6H2,1-3H3
InChIKeyYUWJYNAOCARIOB-UHFFFAOYSA-N
MW298.60 g/mol
LogP7.96
Rot. Bonds6

About bis(3-methylhexane);1,2,3-trimethylcyclobutane

bis(3-methylhexane);1,2,3-trimethylcyclobutane (PubChem CID 162022066) has the molecular formula C21H46 and a molecular weight of 298.60 g/mol. Its IUPAC name is bis(3-methylhexane);1,2,3-trimethylcyclobutane.

Molecular Properties

Compound Namebis(3-methylhexane);1,2,3-trimethylcyclobutane
PubChem CID162022066
Molecular FormulaC21H46
Molecular Weight298.60 g/mol
Exact Mass298.36
IUPAC Namebis(3-methylhexane);1,2,3-trimethylcyclobutane
SMILESCC1CC(C)C1C.CCCC(C)CC.CCCC(C)CC
InChIInChI=1S/C7H14.2C7H16/c1-5-4-6(2)7(5)3;2*1-4-6-7(3)5-2/h5-7H,4H2,1-3H3;2*7H,4-6H2,1-3H3
InChIKeyYUWJYNAOCARIOB-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.60
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(3R,6R)-3,6-dimethylnonane
CID 170848352
1,2-dimethyl-3-pentan-2-ylcyclobutane
CID 123945019
1,2-dimethyl-3-(4-methylhexan-2-yl)cyclobutane
CID 123367002
N,N-dimethylmethanamine;3-methylhexane
CID 156791587
1-methyl-2-(5-methyloctan-3-yl)cyclopropane
CID 123251321
3,6-dimethylnonane;ethane;3-methylpentane
CID 143978343
3-methylhexane;3-methylpentane;pentane
CID 158601477
ethene;1-methyl-2-(3-methylpentyl)cyclopropane
CID 143221228
1,2,3-trimethyl-4-(5-methylheptan-2-yl)cyclohexane
CID 123804533
3-methylhexane;2-methylprop-1-ene
CID 165405684
1-(2,4-dimethylheptyl)-2-methylcyclopropane
CID 123484269
4-methylheptane
CID 91413347

Frequently Asked Questions

What is the IUPAC name of bis(3-methylhexane);1,2,3-trimethylcyclobutane?
The IUPAC name of bis(3-methylhexane);1,2,3-trimethylcyclobutane (CID 162022066) is bis(3-methylhexane);1,2,3-trimethylcyclobutane.
What is the SMILES notation for bis(3-methylhexane);1,2,3-trimethylcyclobutane?
The canonical SMILES for bis(3-methylhexane);1,2,3-trimethylcyclobutane is CC1CC(C)C1C.CCCC(C)CC.CCCC(C)CC.
What is the InChIKey of bis(3-methylhexane);1,2,3-trimethylcyclobutane?
The InChIKey is YUWJYNAOCARIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.2C7H16/c1-5-4-6(2)7(5)3;2*1-4-6-7(3)5-2/h5-7H,4H2,1-3H3;2*7H,4-6H2,1-3H3.
What are the key properties of bis(3-methylhexane);1,2,3-trimethylcyclobutane?
bis(3-methylhexane);1,2,3-trimethylcyclobutane has a molecular weight of 298.60 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylhexane);1,2,3-trimethylcyclobutane is sourced from PubChem (CID 162022066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).