1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene

C9H14O2 — CID 72755567

IUPAC1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene
SMILESCC1=CC2COCC(C)(C1)O2
InChIInChI=1S/C9H14O2/c1-7-3-8-5-10-6-9(2,4-7)11-8/h3,8H,4-6H2,1-2H3
InChIKeyQIOOMSXKSOGXDX-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.51
Rot. Bonds

About 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene

1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene (PubChem CID 72755567) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene
PubChem CID72755567
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene
SMILESCC1=CC2COCC(C)(C1)O2
InChIInChI=1S/C9H14O2/c1-7-3-8-5-10-6-9(2,4-7)11-8/h3,8H,4-6H2,1-2H3
InChIKeyQIOOMSXKSOGXDX-UHFFFAOYSA-N
XLogP1.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene?
The IUPAC name of 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene (CID 72755567) is 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene is CC1=CC2COCC(C)(C1)O2.
What is the InChIKey of 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene?
The InChIKey is QIOOMSXKSOGXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-3-8-5-10-6-9(2,4-7)11-8/h3,8H,4-6H2,1-2H3.
What are the key properties of 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene?
1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene has a molecular weight of 154.21 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 72755567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).