2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione

C21H40O3 — CID 161494050

IUPAC2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
SMILESCC(C(=O)C(C)(C)C)C(C)(C)C.CC(C)(C)C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H22O.C10H18O2/c1-8(10(2,3)4)9(12)11(5,6)7;1-9(2,3)7(11)8(12)10(4,5)6/h8H,1-7H3;1-6H3
InChIKeyWFYVUJUZRCHGOZ-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.50
Rot. Bonds2

About 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione

2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione (PubChem CID 161494050) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione.

Molecular Properties

Compound Name2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
PubChem CID161494050
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
SMILESCC(C(=O)C(C)(C)C)C(C)(C)C.CC(C)(C)C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H22O.C10H18O2/c1-8(10(2,3)4)9(12)11(5,6)7;1-9(2,3)7(11)8(12)10(4,5)6/h8H,1-7H3;1-6H3
InChIKeyWFYVUJUZRCHGOZ-UHFFFAOYSA-N
XLogP5.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one
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(2R)-2,3,3-trimethylbutanamide
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(2R)-2,3,3-trimethylbutanamide;(2S)-2,3,3-trimethylbutanamide
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2,3,3-trimethylbutanoate
CID 18945621
dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium
CID 85305143
(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one
CID 134905198
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
4-chloro-2,2,5,5-tetramethylhexan-3-one
CID 11183114
(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
CID 59750018
(4,4-dimethyl-3-oxopentan-2-yl)-dimethylazanium
CID 163999676

Frequently Asked Questions

What is the IUPAC name of 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione?
The IUPAC name of 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione (CID 161494050) is 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione.
What is the SMILES notation for 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione?
The canonical SMILES for 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione is CC(C(=O)C(C)(C)C)C(C)(C)C.CC(C)(C)C(=O)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione?
The InChIKey is WFYVUJUZRCHGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C10H18O2/c1-8(10(2,3)4)9(12)11(5,6)7;1-9(2,3)7(11)8(12)10(4,5)6/h8H,1-7H3;1-6H3.
What are the key properties of 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione?
2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione has a molecular weight of 340.55 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione is sourced from PubChem (CID 161494050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).