3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one

C42H84O6 — CID 159112231

IUPAC3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one
SMILESCC(=O)C(C)C.CCC(=O)C(C)C.CCCC(=O)C(C)C.CCCCC(=O)C(C)C.CCCCC(=O)C(C)C.CCCCC(=O)C(C)C
InChIInChI=1S/3C8H16O.C7H14O.C6H12O.C5H10O/c3*1-4-5-6-8(9)7(2)3;1-4-5-7(8)6(2)3;1-4-6(7)5(2)3;1-4(2)5(3)6/h3*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;4H,1-3H3
InChIKeyKEQHQZFIPAOSEY-UHFFFAOYSA-N
MW685.13 g/mol
LogP12.07
Rot. Bonds18

About 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one

3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one (PubChem CID 159112231) has the molecular formula C42H84O6 and a molecular weight of 685.13 g/mol. Its IUPAC name is 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one.

Molecular Properties

Compound Name3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one
PubChem CID159112231
Molecular FormulaC42H84O6
Molecular Weight685.13 g/mol
Exact Mass684.63
IUPAC Name3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one
SMILESCC(=O)C(C)C.CCC(=O)C(C)C.CCCC(=O)C(C)C.CCCCC(=O)C(C)C.CCCCC(=O)C(C)C.CCCCC(=O)C(C)C
InChIInChI=1S/3C8H16O.C7H14O.C6H12O.C5H10O/c3*1-4-5-6-8(9)7(2)3;1-4-5-7(8)6(2)3;1-4-6(7)5(2)3;1-4(2)5(3)6/h3*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;4H,1-3H3
InChIKeyKEQHQZFIPAOSEY-UHFFFAOYSA-N
XLogP12.07
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one with MolForge

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Related Compounds

2-methylheptan-3-one;hydrate
CID 176897102
2-methylhexadecan-3-one
CID 58030381
aluminum;2-methylpentan-3-one;triiodide
CID 163663533
12-methyltridecane-3,4,11-trione
CID 22953560
(3S)-3-methylnonane-2,4-dione
CID 76962575
14-methylpentadecane-2,13-dione
CID 88544438
2-methylpentane;2-methylpentan-3-one
CID 160798944
3,4-dimethyloctane-2,5-dione
CID 59801697
(6S)-2,6-dimethyldecan-3-one
CID 71584493
(7Z,11Z,15Z,19Z)-2-methylpentacosa-7,11,15,19-tetraen-3-one
CID 140679119
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one?
The IUPAC name of 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one (CID 159112231) is 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one.
What is the SMILES notation for 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one?
The canonical SMILES for 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one is CC(=O)C(C)C.CCC(=O)C(C)C.CCCC(=O)C(C)C.CCCCC(=O)C(C)C.CCCCC(=O)C(C)C.CCCCC(=O)C(C)C.
What is the InChIKey of 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one?
The InChIKey is KEQHQZFIPAOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H16O.C7H14O.C6H12O.C5H10O/c3*1-4-5-6-8(9)7(2)3;1-4-5-7(8)6(2)3;1-4-6(7)5(2)3;1-4(2)5(3)6/h3*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;4H,1-3H3.
What are the key properties of 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one?
3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one has a molecular weight of 685.13 g/mol, XLogP of 12.07, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one is sourced from PubChem (CID 159112231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).