acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate

C28H48O6 — CID 158653710

IUPACacetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)=CC1C.CC(=O)OC(C)=O.CC1=CC(C)C(C(C)(C)O)CC1
InChIInChI=1S/C13H22O2.C11H20O.C4H6O3/c1-9-6-7-12(10(2)8-9)13(4,5)15-11(3)14;1-8-5-6-10(9(2)7-8)11(3,4)12;1-3(5)7-4(2)6/h8,10,12H,6-7H2,1-5H3;7,9-10,12H,5-6H2,1-4H3;1-2H3
InChIKeyIBWDZTPQRLGHCR-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.17
Rot. Bonds3

About acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate

acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate (PubChem CID 158653710) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Nameacetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
PubChem CID158653710
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Nameacetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)=CC1C.CC(=O)OC(C)=O.CC1=CC(C)C(C(C)(C)O)CC1
InChIInChI=1S/C13H22O2.C11H20O.C4H6O3/c1-9-6-7-12(10(2)8-9)13(4,5)15-11(3)14;1-8-5-6-10(9(2)7-8)11(3,4)12;1-3(5)7-4(2)6/h8,10,12H,6-7H2,1-5H3;7,9-10,12H,5-6H2,1-4H3;1-2H3
InChIKeyIBWDZTPQRLGHCR-UHFFFAOYSA-N
XLogP6.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate?
The IUPAC name of acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate (CID 158653710) is acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate.
What is the SMILES notation for acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate?
The canonical SMILES for acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CCC(C)=CC1C.CC(=O)OC(C)=O.CC1=CC(C)C(C(C)(C)O)CC1.
What is the InChIKey of acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate?
The InChIKey is IBWDZTPQRLGHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C11H20O.C4H6O3/c1-9-6-7-12(10(2)8-9)13(4,5)15-11(3)14;1-8-5-6-10(9(2)7-8)11(3,4)12;1-3(5)7-4(2)6/h8,10,12H,6-7H2,1-5H3;7,9-10,12H,5-6H2,1-4H3;1-2H3.
What are the key properties of acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate?
acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate has a molecular weight of 480.69 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate is sourced from PubChem (CID 158653710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).