2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione

C25H36O7 — CID 162360629

IUPAC2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione
SMILESCCC(C)C(=O)c1c(OCC(=O)O)cccc1C(C)=O.CCCC(=O)CCC(C)C(C)=O
InChIInChI=1S/C15H18O5.C10H18O2/c1-4-9(2)15(19)14-11(10(3)16)6-5-7-12(14)20-8-13(17)18;1-4-5-10(12)7-6-8(2)9(3)11/h5-7,9H,4,8H2,1-3H3,(H,17,18);8H,4-7H2,1-3H3
InChIKeyARFODPYTHOOUNT-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.94
Rot. Bonds13

About 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione

2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione (PubChem CID 162360629) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione.

Molecular Properties

Compound Name2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione
PubChem CID162360629
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione
SMILESCCC(C)C(=O)c1c(OCC(=O)O)cccc1C(C)=O.CCCC(=O)CCC(C)C(C)=O
InChIInChI=1S/C15H18O5.C10H18O2/c1-4-9(2)15(19)14-11(10(3)16)6-5-7-12(14)20-8-13(17)18;1-4-5-10(12)7-6-8(2)9(3)11/h5-7,9H,4,8H2,1-3H3,(H,17,18);8H,4-7H2,1-3H3
InChIKeyARFODPYTHOOUNT-UHFFFAOYSA-N
XLogP4.94
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione?
The IUPAC name of 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione (CID 162360629) is 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione.
What is the SMILES notation for 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione?
The canonical SMILES for 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione is CCC(C)C(=O)c1c(OCC(=O)O)cccc1C(C)=O.CCCC(=O)CCC(C)C(C)=O.
What is the InChIKey of 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione?
The InChIKey is ARFODPYTHOOUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5.C10H18O2/c1-4-9(2)15(19)14-11(10(3)16)6-5-7-12(14)20-8-13(17)18;1-4-5-10(12)7-6-8(2)9(3)11/h5-7,9H,4,8H2,1-3H3,(H,17,18);8H,4-7H2,1-3H3.
What are the key properties of 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione?
2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione has a molecular weight of 448.56 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione is sourced from PubChem (CID 162360629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).