methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one

C51H110O4 — CID 159095244

IUPACmethane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one
SMILESC.C.CC(=O)C(C)(C)C(C)C.CC(=O)C(C)C.CC(C)C(=O)C(C)(C)C.CC(C)C(C)(C)C.CC(C)C(C)(C)C(=O)C(C)(C)C.CC(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C11H22O.C10H22.2C8H16O.C7H16.C5H10O.2CH4/c1-8(2)11(6,7)9(12)10(3,4)5;1-8(2)10(6,7)9(3,4)5;1-6(2)7(9)8(3,4)5;1-6(2)8(4,5)7(3)9;1-6(2)7(3,4)5;1-4(2)5(3)6;;/h8H,1-7H3;8H,1-7H3;2*6H,1-5H3;6H,1-5H3;4H,1-3H3;2*1H4
InChIKeyKCOSXDXOCQVAPI-UHFFFAOYSA-N
MW787.44 g/mol
LogP16.71
Rot. Bonds7

About methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one

methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one (PubChem CID 159095244) has the molecular formula C51H110O4 and a molecular weight of 787.44 g/mol. Its IUPAC name is methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one.

Molecular Properties

Compound Namemethane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one
PubChem CID159095244
Molecular FormulaC51H110O4
Molecular Weight787.44 g/mol
Exact Mass786.84
IUPAC Namemethane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one
SMILESC.C.CC(=O)C(C)(C)C(C)C.CC(=O)C(C)C.CC(C)C(=O)C(C)(C)C.CC(C)C(C)(C)C.CC(C)C(C)(C)C(=O)C(C)(C)C.CC(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C11H22O.C10H22.2C8H16O.C7H16.C5H10O.2CH4/c1-8(2)11(6,7)9(12)10(3,4)5;1-8(2)10(6,7)9(3,4)5;1-6(2)7(9)8(3,4)5;1-6(2)8(4,5)7(3)9;1-6(2)7(3,4)5;1-4(2)5(3)6;;/h8H,1-7H3;8H,1-7H3;2*6H,1-5H3;6H,1-5H3;4H,1-3H3;2*1H4
InChIKeyKCOSXDXOCQVAPI-UHFFFAOYSA-N
XLogP16.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.44
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one?
The IUPAC name of methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one (CID 159095244) is methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one.
What is the SMILES notation for methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one?
The canonical SMILES for methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one is C.C.CC(=O)C(C)(C)C(C)C.CC(=O)C(C)C.CC(C)C(=O)C(C)(C)C.CC(C)C(C)(C)C.CC(C)C(C)(C)C(=O)C(C)(C)C.CC(C)C(C)(C)C(C)(C)C.
What is the InChIKey of methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one?
The InChIKey is KCOSXDXOCQVAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C10H22.2C8H16O.C7H16.C5H10O.2CH4/c1-8(2)11(6,7)9(12)10(3,4)5;1-8(2)10(6,7)9(3,4)5;1-6(2)7(9)8(3,4)5;1-6(2)8(4,5)7(3)9;1-6(2)7(3,4)5;1-4(2)5(3)6;;/h8H,1-7H3;8H,1-7H3;2*6H,1-5H3;6H,1-5H3;4H,1-3H3;2*1H4.
What are the key properties of methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one?
methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one has a molecular weight of 787.44 g/mol, XLogP of 16.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylbutan-2-one;2,2,4,4,5-pentamethylhexan-3-one;2,2,3,3,4-pentamethylpentane;2,2,3-trimethylbutane;2,2,4-trimethylpentan-3-one;3,3,4-trimethylpentan-2-one is sourced from PubChem (CID 159095244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).