1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione

C21H40O4 — CID 23431441

IUPAC1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione
SMILESCC(C)(CCO)CCCC(=O)CCCC(=O)CCCC(C)(C)CCO
InChIInChI=1S/C21H40O4/c1-20(2,14-16-22)12-6-10-18(24)8-5-9-19(25)11-7-13-21(3,4)15-17-23/h22-23H,5-17H2,1-4H3
InChIKeyWNTRDUSPCVLOPJ-UHFFFAOYSA-N
MW356.55 g/mol
LogP4.45
Rot. Bonds16

About 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione

1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione (PubChem CID 23431441) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione.

Molecular Properties

Compound Name1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione
PubChem CID23431441
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione
SMILESCC(C)(CCO)CCCC(=O)CCCC(=O)CCCC(C)(C)CCO
InChIInChI=1S/C21H40O4/c1-20(2,14-16-22)12-6-10-18(24)8-5-9-19(25)11-7-13-21(3,4)15-17-23/h22-23H,5-17H2,1-4H3
InChIKeyWNTRDUSPCVLOPJ-UHFFFAOYSA-N
XLogP4.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione?
The IUPAC name of 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione (CID 23431441) is 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione.
What is the SMILES notation for 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione?
The canonical SMILES for 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione is CC(C)(CCO)CCCC(=O)CCCC(=O)CCCC(C)(C)CCO.
What is the InChIKey of 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione?
The InChIKey is WNTRDUSPCVLOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-20(2,14-16-22)12-6-10-18(24)8-5-9-19(25)11-7-13-21(3,4)15-17-23/h22-23H,5-17H2,1-4H3.
What are the key properties of 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione?
1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione has a molecular weight of 356.55 g/mol, XLogP of 4.45, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione is sourced from PubChem (CID 23431441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).