methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one

C34H72O4 — CID 160545510

IUPACmethane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one
SMILESC.C.C.CC(C)(C)C(=O)C(C)(C)C.CC(C)(C)C(=O)CCC(=O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2.C10H20O.C9H18O.3CH4/c1-11(2,3)9(13)7-8-10(14)12(4,5)6;1-9(2,3)7-8(11)10(4,5)6;1-8(2,3)7(10)9(4,5)6;;;/h7-8H2,1-6H3;7H2,1-6H3;1-6H3;3*1H4
InChIKeyQXJKBUKGNJVQJL-UHFFFAOYSA-N
MW544.95 g/mol
LogP10.59
Rot. Bonds4

About methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one

methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one (PubChem CID 160545510) has the molecular formula C34H72O4 and a molecular weight of 544.95 g/mol. Its IUPAC name is methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one.

Molecular Properties

Compound Namemethane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one
PubChem CID160545510
Molecular FormulaC34H72O4
Molecular Weight544.95 g/mol
Exact Mass544.54
IUPAC Namemethane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one
SMILESC.C.C.CC(C)(C)C(=O)C(C)(C)C.CC(C)(C)C(=O)CCC(=O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O2.C10H20O.C9H18O.3CH4/c1-11(2,3)9(13)7-8-10(14)12(4,5)6;1-9(2,3)7-8(11)10(4,5)6;1-8(2,3)7(10)9(4,5)6;;;/h7-8H2,1-6H3;7H2,1-6H3;1-6H3;3*1H4
InChIKeyQXJKBUKGNJVQJL-UHFFFAOYSA-N
XLogP10.59
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol
CID 158142695
1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one
CID 160958821
2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
CID 90394220
azanide;bis(2-methylpropane);2,2,5,5-tetramethylhexan-3-one;2,2,5,5-tetramethylhexan-3-ylideneazanide;bis(yttrium)
CID 158320075
8,8-dimethyl-4,7-dioxononanoic acid
CID 121218227
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
CID 97161827
2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
6-hydroxy-2,2,5,5-tetramethylheptan-3-one
CID 129106524
1-[dichloro-(4,4-dimethyl-3-oxopentyl)-lambda4-tellanyl]-4,4-dimethylpentan-3-one
CID 15143199

Frequently Asked Questions

What is the IUPAC name of methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one?
The IUPAC name of methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one (CID 160545510) is methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one.
What is the SMILES notation for methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one?
The canonical SMILES for methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one is C.C.C.CC(C)(C)C(=O)C(C)(C)C.CC(C)(C)C(=O)CCC(=O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C.
What is the InChIKey of methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one?
The InChIKey is QXJKBUKGNJVQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C10H20O.C9H18O.3CH4/c1-11(2,3)9(13)7-8-10(14)12(4,5)6;1-9(2,3)7-8(11)10(4,5)6;1-8(2,3)7(10)9(4,5)6;;;/h7-8H2,1-6H3;7H2,1-6H3;1-6H3;3*1H4.
What are the key properties of methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one?
methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one has a molecular weight of 544.95 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one is sourced from PubChem (CID 160545510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).