butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane

C81H186 — CID 161459220

IUPACbutane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane
SMILESC.CC(C)C(C)C.CCC(C)CC.CCC(CC)(CC)CC.CCC(CC)(CC)CC.CCCC.CCCC(C)CC.CCCCCC.CCCCCC.CCCCCC(CC)(CC)CC.CCCCCCC.CCCCCCCC
InChIInChI=1S/C12H26.2C9H20.C8H18.2C7H16.4C6H14.C4H10.CH4/c1-5-9-10-11-12(6-2,7-3)8-4;2*1-5-9(6-2,7-3)8-4;1-3-5-7-8-6-4-2;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-5(2)6(3)4;1-4-6(3)5-2;2*1-3-5-6-4-2;1-3-4-2;/h5-11H2,1-4H3;2*5-8H2,1-4H3;3-8H2,1-2H3;7H,4-6H2,1-3H3;3-7H2,1-2H3;5-6H,1-4H3;6H,4-5H2,1-3H3;2*3-6H2,1-2H3;3-4H2,1-2H3;1H4
InChIKeyWBOOLXHAXKMVQU-UHFFFAOYSA-N
MW1160.38 g/mol
LogP33.54
Rot. Bonds37

About butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane

butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane (PubChem CID 161459220) has the molecular formula C81H186 and a molecular weight of 1160.38 g/mol. Its IUPAC name is butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane.

Molecular Properties

Compound Namebutane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane
PubChem CID161459220
Molecular FormulaC81H186
Molecular Weight1160.38 g/mol
Exact Mass1159.46
IUPAC Namebutane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane
SMILESC.CC(C)C(C)C.CCC(C)CC.CCC(CC)(CC)CC.CCC(CC)(CC)CC.CCCC.CCCC(C)CC.CCCCCC.CCCCCC.CCCCCC(CC)(CC)CC.CCCCCCC.CCCCCCCC
InChIInChI=1S/C12H26.2C9H20.C8H18.2C7H16.4C6H14.C4H10.CH4/c1-5-9-10-11-12(6-2,7-3)8-4;2*1-5-9(6-2,7-3)8-4;1-3-5-7-8-6-4-2;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-5(2)6(3)4;1-4-6(3)5-2;2*1-3-5-6-4-2;1-3-4-2;/h5-11H2,1-4H3;2*5-8H2,1-4H3;3-8H2,1-2H3;7H,4-6H2,1-3H3;3-7H2,1-2H3;5-6H,1-4H3;6H,4-5H2,1-3H3;2*3-6H2,1-2H3;3-4H2,1-2H3;1H4
InChIKeyWBOOLXHAXKMVQU-UHFFFAOYSA-N
XLogP33.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.38
LogP ≤ 533.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-diethylpentane;3-methylhexane;3-methylpentane
CID 160955988
3,3-diethylpentane;3-ethylpentane;3-methylhexane;3-methylpentane
CID 159718510
2,3-dimethylbutane;3-methylundecane
CID 173307544
3-methylhexane;3-methylpentane;pentane
CID 158601477
methane;3-methyltridecane
CID 161019087
bis(2,2-dimethylbutane);2,3-dimethylbutane;3-methylpentane;1,1,1-trifluoroheptane;(2S)-1,1,1-trifluoro-2-methylhexane
CID 165037121
3,7,7-trimethyltridecane
CID 123996242
butane;bis(3-methylpentane);7-methyltridecane
CID 158827048
3,3-dimethylpentane;heptane;bis(hexane);2-methylheptane;3-methylheptane;3-methylhexane;3-methylpentane
CID 161470196
3-methylheptane;octane
CID 144782281
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557

Frequently Asked Questions

What is the IUPAC name of butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane?
The IUPAC name of butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane (CID 161459220) is butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane.
What is the SMILES notation for butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane?
The canonical SMILES for butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane is C.CC(C)C(C)C.CCC(C)CC.CCC(CC)(CC)CC.CCC(CC)(CC)CC.CCCC.CCCC(C)CC.CCCCCC.CCCCCC.CCCCCC(CC)(CC)CC.CCCCCCC.CCCCCCCC.
What is the InChIKey of butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane?
The InChIKey is WBOOLXHAXKMVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.2C9H20.C8H18.2C7H16.4C6H14.C4H10.CH4/c1-5-9-10-11-12(6-2,7-3)8-4;2*1-5-9(6-2,7-3)8-4;1-3-5-7-8-6-4-2;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-5(2)6(3)4;1-4-6(3)5-2;2*1-3-5-6-4-2;1-3-4-2;/h5-11H2,1-4H3;2*5-8H2,1-4H3;3-8H2,1-2H3;7H,4-6H2,1-3H3;3-7H2,1-2H3;5-6H,1-4H3;6H,4-5H2,1-3H3;2*3-6H2,1-2H3;3-4H2,1-2H3;1H4.
What are the key properties of butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane?
butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane has a molecular weight of 1160.38 g/mol, XLogP of 33.54, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3,3-diethyloctane;bis(3,3-diethylpentane);2,3-dimethylbutane;heptane;bis(hexane);methane;3-methylhexane;3-methylpentane;octane is sourced from PubChem (CID 161459220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).