3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one

C17H34O3 — CID 157163635

IUPAC3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one
SMILESCC.CC(=O)C(C)(C)C.COC(=C(C)C)C(C)C(C)=O
InChIInChI=1S/C9H16O2.C6H12O.C2H6/c1-6(2)9(11-5)7(3)8(4)10;1-5(7)6(2,3)4;1-2/h7H,1-5H3;1-4H3;1-2H3
InChIKeyAMQUWLVWKGAQDO-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.80
Rot. Bonds3

About 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one

3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one (PubChem CID 157163635) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one
PubChem CID157163635
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one
SMILESCC.CC(=O)C(C)(C)C.COC(=C(C)C)C(C)C(C)=O
InChIInChI=1S/C9H16O2.C6H12O.C2H6/c1-6(2)9(11-5)7(3)8(4)10;1-5(7)6(2,3)4;1-2/h7H,1-5H3;1-4H3;1-2H3
InChIKeyAMQUWLVWKGAQDO-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one?
The IUPAC name of 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one (CID 157163635) is 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one.
What is the SMILES notation for 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one?
The canonical SMILES for 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one is CC.CC(=O)C(C)(C)C.COC(=C(C)C)C(C)C(C)=O.
What is the InChIKey of 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one?
The InChIKey is AMQUWLVWKGAQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C6H12O.C2H6/c1-6(2)9(11-5)7(3)8(4)10;1-5(7)6(2,3)4;1-2/h7H,1-5H3;1-4H3;1-2H3.
What are the key properties of 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one?
3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one has a molecular weight of 286.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;ethane;4-methoxy-3,5-dimethylhex-4-en-2-one is sourced from PubChem (CID 157163635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).