1,1-diethoxyethane;5-methylhex-1-en-3-one

C13H26O3 — CID 88687479

IUPAC1,1-diethoxyethane;5-methylhex-1-en-3-one
SMILESC=CC(=O)CC(C)C.CCOC(C)OCC
InChIInChI=1S/C7H12O.C6H14O2/c1-4-7(8)5-6(2)3;1-4-7-6(3)8-5-2/h4,6H,1,5H2,2-3H3;6H,4-5H2,1-3H3
InChIKeyYDIASHDHBNWFIT-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.19
Rot. Bonds7

About 1,1-diethoxyethane;5-methylhex-1-en-3-one

1,1-diethoxyethane;5-methylhex-1-en-3-one (PubChem CID 88687479) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1,1-diethoxyethane;5-methylhex-1-en-3-one.

Molecular Properties

Compound Name1,1-diethoxyethane;5-methylhex-1-en-3-one
PubChem CID88687479
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name1,1-diethoxyethane;5-methylhex-1-en-3-one
SMILESC=CC(=O)CC(C)C.CCOC(C)OCC
InChIInChI=1S/C7H12O.C6H14O2/c1-4-7(8)5-6(2)3;1-4-7-6(3)8-5-2/h4,6H,1,5H2,2-3H3;6H,4-5H2,1-3H3
InChIKeyYDIASHDHBNWFIT-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;5-methylhex-1-en-3-one?
The IUPAC name of 1,1-diethoxyethane;5-methylhex-1-en-3-one (CID 88687479) is 1,1-diethoxyethane;5-methylhex-1-en-3-one.
What is the SMILES notation for 1,1-diethoxyethane;5-methylhex-1-en-3-one?
The canonical SMILES for 1,1-diethoxyethane;5-methylhex-1-en-3-one is C=CC(=O)CC(C)C.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;5-methylhex-1-en-3-one?
The InChIKey is YDIASHDHBNWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C6H14O2/c1-4-7(8)5-6(2)3;1-4-7-6(3)8-5-2/h4,6H,1,5H2,2-3H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;5-methylhex-1-en-3-one?
1,1-diethoxyethane;5-methylhex-1-en-3-one has a molecular weight of 230.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;5-methylhex-1-en-3-one is sourced from PubChem (CID 88687479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).