1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C17H28O4 — CID 54556703

IUPAC1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCC(=O)CCCCCCC2OC2(C)CCOC1=O
InChIInChI=1S/C17H28O4/c1-13-9-10-14(18)7-5-3-4-6-8-15-17(2,21-15)11-12-20-16(13)19/h13,15H,3-12H2,1-2H3
InChIKeyZNQZUWSSTBOZMN-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.42
Rot. Bonds

About 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 54556703) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID54556703
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCC(=O)CCCCCCC2OC2(C)CCOC1=O
InChIInChI=1S/C17H28O4/c1-13-9-10-14(18)7-5-3-4-6-8-15-17(2,21-15)11-12-20-16(13)19/h13,15H,3-12H2,1-2H3
InChIKeyZNQZUWSSTBOZMN-UHFFFAOYSA-N
XLogP3.42
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 54556703) is 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CCC(=O)CCCCCCC2OC2(C)CCOC1=O.
What is the InChIKey of 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is ZNQZUWSSTBOZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13-9-10-14(18)7-5-3-4-6-8-15-17(2,21-15)11-12-20-16(13)19/h13,15H,3-12H2,1-2H3.
What are the key properties of 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 296.41 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 54556703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).