bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate

C22H38O7 — CID 175185718

IUPACbis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate
SMILESCC(=O)C(C)(C)C(C)(C(C)=O)C(C)=O.CC(=O)C(C)(C)C(C)(C(C)=O)C(C)=O.O
InChIInChI=1S/2C11H18O3.H2O/c2*1-7(12)10(4,5)11(6,8(2)13)9(3)14;/h2*1-6H3;1H2
InChIKeyDVXUABQDGFWCLD-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.75
Rot. Bonds8

About bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate

bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate (PubChem CID 175185718) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate.

Molecular Properties

Compound Namebis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate
PubChem CID175185718
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Namebis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate
SMILESCC(=O)C(C)(C)C(C)(C(C)=O)C(C)=O.CC(=O)C(C)(C)C(C)(C(C)=O)C(C)=O.O
InChIInChI=1S/2C11H18O3.H2O/c2*1-7(12)10(4,5)11(6,8(2)13)9(3)14;/h2*1-6H3;1H2
InChIKeyDVXUABQDGFWCLD-UHFFFAOYSA-N
XLogP2.75
TPSA133.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,3,4-trimethylpentan-2-one;hydrochloride
CID 162335722
2-methylpropan-2-ol;propan-2-one;hydrate
CID 86602953
CID 58312499
CID 58312499
3-amino-3-methylbutan-2-one
CID 4913006
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
CID 158035989
CID 158035989
methanol;propan-2-one;hydrate
CID 86590524
acetic acid;decahydrate
CID 163997764
methanol;propan-2-one;dihydrate
CID 158013024
acetic acid;chloromethane;methanol;hydrate
CID 174924395

Frequently Asked Questions

What is the IUPAC name of bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate?
The IUPAC name of bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate (CID 175185718) is bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate.
What is the SMILES notation for bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate?
The canonical SMILES for bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate is CC(=O)C(C)(C)C(C)(C(C)=O)C(C)=O.CC(=O)C(C)(C)C(C)(C(C)=O)C(C)=O.O.
What is the InChIKey of bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate?
The InChIKey is DVXUABQDGFWCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H18O3.H2O/c2*1-7(12)10(4,5)11(6,8(2)13)9(3)14;/h2*1-6H3;1H2.
What are the key properties of bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate?
bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate has a molecular weight of 414.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-acetyl-3,4,4-trimethylhexane-2,5-dione);hydrate is sourced from PubChem (CID 175185718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).