butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane

C20H46O — CID 158843817

IUPACbutan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
SMILESC.C.C.CC(C)(C)C.CC1(C)C=CCCC1.CCC(C)=O
InChIInChI=1S/C8H14.C5H12.C4H8O.3CH4/c1-8(2)6-4-3-5-7-8;1-5(2,3)4;1-3-4(2)5;;;/h4,6H,3,5,7H2,1-2H3;1-4H3;3H2,1-2H3;3*1H4
InChIKeyIYOPVQJMEVBHFE-UHFFFAOYSA-N
MW302.59 g/mol
LogP7.70
Rot. Bonds1

About butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane

butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane (PubChem CID 158843817) has the molecular formula C20H46O and a molecular weight of 302.59 g/mol. Its IUPAC name is butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane.

Molecular Properties

Compound Namebutan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
PubChem CID158843817
Molecular FormulaC20H46O
Molecular Weight302.59 g/mol
Exact Mass302.35
IUPAC Namebutan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
SMILESC.C.C.CC(C)(C)C.CC1(C)C=CCCC1.CCC(C)=O
InChIInChI=1S/C8H14.C5H12.C4H8O.3CH4/c1-8(2)6-4-3-5-7-8;1-5(2,3)4;1-3-4(2)5;;;/h4,6H,3,5,7H2,1-2H3;1-4H3;3H2,1-2H3;3*1H4
InChIKeyIYOPVQJMEVBHFE-UHFFFAOYSA-N
XLogP7.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.59
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620
bis(butan-2-one);methane
CID 160665705
bis(1-tert-butylcyclohex-2-en-1-yl) carbonate
CID 175202256
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
butan-2-one;cyclohexane;propane
CID 90815721
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methane;propan-2-one
CID 157260382
(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315
4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one
CID 101440463
(1-cyclopropylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 59815513
(2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid
CID 135040355

Frequently Asked Questions

What is the IUPAC name of butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane?
The IUPAC name of butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane (CID 158843817) is butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane.
What is the SMILES notation for butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane?
The canonical SMILES for butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane is C.C.C.CC(C)(C)C.CC1(C)C=CCCC1.CCC(C)=O.
What is the InChIKey of butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane?
The InChIKey is IYOPVQJMEVBHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.C5H12.C4H8O.3CH4/c1-8(2)6-4-3-5-7-8;1-5(2,3)4;1-3-4(2)5;;;/h4,6H,3,5,7H2,1-2H3;1-4H3;3H2,1-2H3;3*1H4.
What are the key properties of butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane?
butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane has a molecular weight of 302.59 g/mol, XLogP of 7.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane is sourced from PubChem (CID 158843817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).