9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one

C19H32O4 — CID 13135982

IUPAC9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one
SMILESC=C(C)CCC(=O)C(C)CCCC1(C)OCC2(OC)CCC1O2
InChIInChI=1S/C19H32O4/c1-14(2)8-9-16(20)15(3)7-6-11-18(4)17-10-12-19(21-5,23-17)13-22-18/h15,17H,1,6-13H2,2-5H3
InChIKeyXOEPYKFRJBUKDV-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.03
Rot. Bonds9

About 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one

9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one (PubChem CID 13135982) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one.

Molecular Properties

Compound Name9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one
PubChem CID13135982
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one
SMILESC=C(C)CCC(=O)C(C)CCCC1(C)OCC2(OC)CCC1O2
InChIInChI=1S/C19H32O4/c1-14(2)8-9-16(20)15(3)7-6-11-18(4)17-10-12-19(21-5,23-17)13-22-18/h15,17H,1,6-13H2,2-5H3
InChIKeyXOEPYKFRJBUKDV-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one?
The IUPAC name of 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one (CID 13135982) is 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one.
What is the SMILES notation for 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one?
The canonical SMILES for 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one is C=C(C)CCC(=O)C(C)CCCC1(C)OCC2(OC)CCC1O2.
What is the InChIKey of 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one?
The InChIKey is XOEPYKFRJBUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-14(2)8-9-16(20)15(3)7-6-11-18(4)17-10-12-19(21-5,23-17)13-22-18/h15,17H,1,6-13H2,2-5H3.
What are the key properties of 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one?
9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one has a molecular weight of 324.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-one is sourced from PubChem (CID 13135982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).