1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C23H40O4 — CID 87444210

IUPAC1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCCCCC12CCOC(=O)CCC(C)(C)C(=O)CCC(C)CCCC1(C)O2
InChIInChI=1S/C23H40O4/c1-6-7-14-23-16-17-26-20(25)12-15-21(3,4)19(24)11-10-18(2)9-8-13-22(23,5)27-23/h18H,6-17H2,1-5H3
InChIKeyRKQNZYZAURFMJU-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.61
Rot. Bonds3

About 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87444210) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87444210
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCCCCC12CCOC(=O)CCC(C)(C)C(=O)CCC(C)CCCC1(C)O2
InChIInChI=1S/C23H40O4/c1-6-7-14-23-16-17-26-20(25)12-15-21(3,4)19(24)11-10-18(2)9-8-13-22(23,5)27-23/h18H,6-17H2,1-5H3
InChIKeyRKQNZYZAURFMJU-UHFFFAOYSA-N
XLogP5.61
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.61
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-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87444210) is 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CCCCC12CCOC(=O)CCC(C)(C)C(=O)CCC(C)CCCC1(C)O2.
What is the InChIKey of 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is RKQNZYZAURFMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-6-7-14-23-16-17-26-20(25)12-15-21(3,4)19(24)11-10-18(2)9-8-13-22(23,5)27-23/h18H,6-17H2,1-5H3.
What are the key properties of 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 380.57 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87444210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).