methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one

C14H30O2 — CID 159361320

IUPACmethane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
SMILESC.CC(=O)C(C)C.CC(C)C(=O)C(C)(C)C
InChIInChI=1S/C8H16O.C5H10O.CH4/c1-6(2)7(9)8(3,4)5;1-4(2)5(3)6;/h6H,1-5H3;4H,1-3H3;1H4
InChIKeyLIOPHQQQYXRXNY-UHFFFAOYSA-N
MW230.39 g/mol
LogP4.13
Rot. Bonds2

About methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one

methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one (PubChem CID 159361320) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one.

Molecular Properties

Compound Namemethane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
PubChem CID159361320
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Namemethane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
SMILESC.CC(=O)C(C)C.CC(C)C(=O)C(C)(C)C
InChIInChI=1S/C8H16O.C5H10O.CH4/c1-6(2)7(9)8(3,4)5;1-4(2)5(3)6;/h6H,1-5H3;4H,1-3H3;1H4
InChIKeyLIOPHQQQYXRXNY-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one?
The IUPAC name of methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one (CID 159361320) is methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one.
What is the SMILES notation for methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one?
The canonical SMILES for methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one is C.CC(=O)C(C)C.CC(C)C(=O)C(C)(C)C.
What is the InChIKey of methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one?
The InChIKey is LIOPHQQQYXRXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C5H10O.CH4/c1-6(2)7(9)8(3,4)5;1-4(2)5(3)6;/h6H,1-5H3;4H,1-3H3;1H4.
What are the key properties of methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one?
methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one has a molecular weight of 230.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one is sourced from PubChem (CID 159361320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).