5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione

C21H38O3 — CID 91124561

IUPAC5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione
SMILESCCC(C)C(O)C(CC(CC=C(C)C)C(C)=O)C(=O)CCC(C)C
InChIInChI=1S/C21H38O3/c1-8-16(6)21(24)19(20(23)12-10-15(4)5)13-18(17(7)22)11-9-14(2)3/h9,15-16,18-19,21,24H,8,10-13H2,1-7H3
InChIKeyWUZKWOYXDUALHO-UHFFFAOYSA-N
MW338.53 g/mol
LogP4.97
Rot. Bonds12

About 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione

5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione (PubChem CID 91124561) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione.

Molecular Properties

Compound Name5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione
PubChem CID91124561
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione
SMILESCCC(C)C(O)C(CC(CC=C(C)C)C(C)=O)C(=O)CCC(C)C
InChIInChI=1S/C21H38O3/c1-8-16(6)21(24)19(20(23)12-10-15(4)5)13-18(17(7)22)11-9-14(2)3/h9,15-16,18-19,21,24H,8,10-13H2,1-7H3
InChIKeyWUZKWOYXDUALHO-UHFFFAOYSA-N
XLogP4.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione?
The IUPAC name of 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione (CID 91124561) is 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione.
What is the SMILES notation for 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione?
The canonical SMILES for 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione is CCC(C)C(O)C(CC(CC=C(C)C)C(C)=O)C(=O)CCC(C)C.
What is the InChIKey of 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione?
The InChIKey is WUZKWOYXDUALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-8-16(6)21(24)19(20(23)12-10-15(4)5)13-18(17(7)22)11-9-14(2)3/h9,15-16,18-19,21,24H,8,10-13H2,1-7H3.
What are the key properties of 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione?
5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione has a molecular weight of 338.53 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2-methylbutyl)-9-methyl-3-(3-methylbut-2-enyl)decane-2,6-dione is sourced from PubChem (CID 91124561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).