bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane

C75H176 — CID 157194642

IUPACbis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane
SMILESCC(C)CC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC(C)(C)CC(C)C.CCC(C)CC(C)C.CCC(C)CC(C)C.CCC1(CC(C)C)CC1.CCCC(C)C.CCCCC(C)C
InChIInChI=1S/C9H18.C9H20.2C8H18.2C7H16.C6H14.7C3H8/c1-4-9(5-6-9)7-8(2)3;1-6-9(4,5)7-8(2)3;2*1-5-8(4)6-7(2)3;1-6(2)5-7(3)4;1-4-5-6-7(2)3;1-4-5-6(2)3;7*1-3-2/h8H,4-7H2,1-3H3;8H,6-7H2,1-5H3;2*7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7*3H2,1-2H3
InChIKeyAQCIBGBQWKQIRS-UHFFFAOYSA-N
MW1078.23 g/mol
LogP30.73
Rot. Bonds19

About bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane

bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane (PubChem CID 157194642) has the molecular formula C75H176 and a molecular weight of 1078.23 g/mol. Its IUPAC name is bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane.

Molecular Properties

Compound Namebis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane
PubChem CID157194642
Molecular FormulaC75H176
Molecular Weight1078.23 g/mol
Exact Mass1077.38
IUPAC Namebis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane
SMILESCC(C)CC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC(C)(C)CC(C)C.CCC(C)CC(C)C.CCC(C)CC(C)C.CCC1(CC(C)C)CC1.CCCC(C)C.CCCCC(C)C
InChIInChI=1S/C9H18.C9H20.2C8H18.2C7H16.C6H14.7C3H8/c1-4-9(5-6-9)7-8(2)3;1-6-9(4,5)7-8(2)3;2*1-5-8(4)6-7(2)3;1-6(2)5-7(3)4;1-4-5-6-7(2)3;1-4-5-6(2)3;7*1-3-2/h8H,4-7H2,1-3H3;8H,6-7H2,1-5H3;2*7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7*3H2,1-2H3
InChIKeyAQCIBGBQWKQIRS-UHFFFAOYSA-N
XLogP30.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.23
LogP ≤ 530.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-dimethylbutane;2,4-dimethylhexane;2,4-dimethylpentane;3-ethyl-2-methylpentane;2-methylbutane;2-methylhexane;2-methylpentane;2-methylpropane;2,2,3-trimethylbutane
CID 165035970
cyclohexane;2,4-dimethylpentane;3-ethylpentane;2-methylhexane;3-methylhexane;bis(2-methylpentane);3-methylpentane
CID 174511255
3,3-dimethylpentane;2-methylhexane
CID 158289309
2,4-dimethylhexane;ethane;1-ethyl-1-(2-methylpropyl)cyclopropane;methane;1-methyl-1-(3-methylbutyl)cyclopropane;2-methylpentane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;6-propan-2-yl-2-oxaspiro[3.3]heptane;3-propan-2-yloxetane;3-propan-2-yloxolane;2,2,3-trimethylbutane;2,2,5-trimethylhexane;2,4,4-trimethylhexane
CID 162120873
3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane
CID 161470196
3,3,5-trimethylnonane
CID 53424862
3-methylheptane;2-methylpentane
CID 165405793
2-methylhexane;3-methylhexane
CID 123646192
2,4-dimethylhexane;hexane
CID 174686373
3,3,5,7-tetramethylnonane
CID 57490983
1-ethyl-1-(2-propylpentyl)cyclopropane
CID 155726097
3,3,8-trimethyl-5-propyldecane
CID 142826348

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane?
The IUPAC name of bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane (CID 157194642) is bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane.
What is the SMILES notation for bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane?
The canonical SMILES for bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane is CC(C)CC(C)C.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC(C)(C)CC(C)C.CCC(C)CC(C)C.CCC(C)CC(C)C.CCC1(CC(C)C)CC1.CCCC(C)C.CCCCC(C)C.
What is the InChIKey of bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane?
The InChIKey is AQCIBGBQWKQIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C9H20.2C8H18.2C7H16.C6H14.7C3H8/c1-4-9(5-6-9)7-8(2)3;1-6-9(4,5)7-8(2)3;2*1-5-8(4)6-7(2)3;1-6(2)5-7(3)4;1-4-5-6-7(2)3;1-4-5-6(2)3;7*1-3-2/h8H,4-7H2,1-3H3;8H,6-7H2,1-5H3;2*7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7*3H2,1-2H3.
What are the key properties of bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane?
bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane has a molecular weight of 1078.23 g/mol, XLogP of 30.73, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylhexane);2,4-dimethylpentane;1-ethyl-1-(2-methylpropyl)cyclopropane;2-methylhexane;2-methylpentane;propane;2,4,4-trimethylhexane is sourced from PubChem (CID 157194642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).