1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C19H32O4 — CID 54554674

IUPAC1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1OC(=O)CCCC(=O)CCCCCCC2OC2(C)C1(C)C
InChIInChI=1S/C19H32O4/c1-14-18(2,3)19(4)16(23-19)12-8-6-5-7-10-15(20)11-9-13-17(21)22-14/h14,16H,5-13H2,1-4H3
InChIKeyZMIOXABFEJGOMM-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.20
Rot. Bonds

About 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 54554674) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID54554674
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1OC(=O)CCCC(=O)CCCCCCC2OC2(C)C1(C)C
InChIInChI=1S/C19H32O4/c1-14-18(2,3)19(4)16(23-19)12-8-6-5-7-10-15(20)11-9-13-17(21)22-14/h14,16H,5-13H2,1-4H3
InChIKeyZMIOXABFEJGOMM-UHFFFAOYSA-N
XLogP4.20
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.20
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 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 54554674) is 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1OC(=O)CCCC(=O)CCCCCCC2OC2(C)C1(C)C.
What is the InChIKey of 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is ZMIOXABFEJGOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-14-18(2,3)19(4)16(23-19)12-8-6-5-7-10-15(20)11-9-13-17(21)22-14/h14,16H,5-13H2,1-4H3.
What are the key properties of 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 324.46 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 54554674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).