12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C17H28O4 — CID 22244504

IUPAC12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCCC2(C)OC2CCOC(=O)CCCC(=O)CC1
InChIInChI=1S/C17H28O4/c1-13-5-4-11-17(2)15(21-17)10-12-20-16(19)7-3-6-14(18)9-8-13/h13,15H,3-12H2,1-2H3
InChIKeyTVPAPNBPKDWRLS-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.42
Rot. Bonds

About 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 22244504) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID22244504
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCCC2(C)OC2CCOC(=O)CCCC(=O)CC1
InChIInChI=1S/C17H28O4/c1-13-5-4-11-17(2)15(21-17)10-12-20-16(19)7-3-6-14(18)9-8-13/h13,15H,3-12H2,1-2H3
InChIKeyTVPAPNBPKDWRLS-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 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 22244504) is 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CCCC2(C)OC2CCOC(=O)CCCC(=O)CC1.
What is the InChIKey of 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is TVPAPNBPKDWRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13-5-4-11-17(2)15(21-17)10-12-20-16(19)7-3-6-14(18)9-8-13/h13,15H,3-12H2,1-2H3.
What are the key properties of 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
12,16-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 12,16-dimethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 22244504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).