1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione

C24H44O7 — CID 88762963

IUPAC1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione
SMILESCCOCC(=O)CCC(C)(CCC(=O)C(C)OC)C(CC(C)(CC(C)O)OC)C(C)=O
InChIInChI=1S/C24H44O7/c1-9-31-16-20(27)10-12-23(5,13-11-22(28)19(4)29-7)21(18(3)26)15-24(6,30-8)14-17(2)25/h17,19,21,25H,9-16H2,1-8H3
InChIKeyYTSLLMHVPVDVBK-UHFFFAOYSA-N
MW444.61 g/mol
LogP3.53
Rot. Bonds18

About 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione

1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione (PubChem CID 88762963) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione.

Molecular Properties

Compound Name1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione
PubChem CID88762963
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione
SMILESCCOCC(=O)CCC(C)(CCC(=O)C(C)OC)C(CC(C)(CC(C)O)OC)C(C)=O
InChIInChI=1S/C24H44O7/c1-9-31-16-20(27)10-12-23(5,13-11-22(28)19(4)29-7)21(18(3)26)15-24(6,30-8)14-17(2)25/h17,19,21,25H,9-16H2,1-8H3
InChIKeyYTSLLMHVPVDVBK-UHFFFAOYSA-N
XLogP3.53
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione?
The IUPAC name of 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione (CID 88762963) is 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione.
What is the SMILES notation for 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione?
The canonical SMILES for 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione is CCOCC(=O)CCC(C)(CCC(=O)C(C)OC)C(CC(C)(CC(C)O)OC)C(C)=O.
What is the InChIKey of 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione?
The InChIKey is YTSLLMHVPVDVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/c1-9-31-16-20(27)10-12-23(5,13-11-22(28)19(4)29-7)21(18(3)26)15-24(6,30-8)14-17(2)25/h17,19,21,25H,9-16H2,1-8H3.
What are the key properties of 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione?
1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione has a molecular weight of 444.61 g/mol, XLogP of 3.53, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5-(7-hydroxy-5-methoxy-5-methyl-2-oxooctan-3-yl)-9-methoxy-5-methyldecane-2,8-dione is sourced from PubChem (CID 88762963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).