trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

C17H30O4 — CID 70469851

IUPACtrimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)CCCC1(C)C.COC(OC)OC
InChIInChI=1S/C13H20O.C4H10O3/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-5-4(6-2)7-3/h7-8H,5-6,9H2,1-4H3;4H,1-3H3
InChIKeyMMIHDKPJJCJENX-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.87
Rot. Bonds5

About trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 70469851) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Nametrimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID70469851
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nametrimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)CCCC1(C)C.COC(OC)OC
InChIInChI=1S/C13H20O.C4H10O3/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-5-4(6-2)7-3/h7-8H,5-6,9H2,1-4H3;4H,1-3H3
InChIKeyMMIHDKPJJCJENX-UHFFFAOYSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (CID 70469851) is trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)C=CC1=C(C)CCCC1(C)C.COC(OC)OC.
What is the InChIKey of trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is MMIHDKPJJCJENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C4H10O3/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-5-4(6-2)7-3/h7-8H,5-6,9H2,1-4H3;4H,1-3H3.
What are the key properties of trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 298.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 70469851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).