(9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate

C22H36O7 — CID 24799687

IUPAC(9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OC(C(C)C(=O)CC)C(C)C(=O)C(C)C(CC)OC(C)=O
InChIInChI=1S/C22H36O7/c1-9-17(24)12(4)21(29-22(27)13(5)18(25)10-2)15(7)20(26)14(6)19(11-3)28-16(8)23/h12-15,19,21H,9-11H2,1-8H3
InChIKeyBXPUQZCMXTUGDK-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.31
Rot. Bonds13

About (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate

(9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate (PubChem CID 24799687) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name(9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate
PubChem CID24799687
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name(9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OC(C(C)C(=O)CC)C(C)C(=O)C(C)C(CC)OC(C)=O
InChIInChI=1S/C22H36O7/c1-9-17(24)12(4)21(29-22(27)13(5)18(25)10-2)15(7)20(26)14(6)19(11-3)28-16(8)23/h12-15,19,21H,9-11H2,1-8H3
InChIKeyBXPUQZCMXTUGDK-UHFFFAOYSA-N
XLogP3.31
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate?
The IUPAC name of (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate (CID 24799687) is (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate.
What is the SMILES notation for (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate?
The canonical SMILES for (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate is CCC(=O)C(C)C(=O)OC(C(C)C(=O)CC)C(C)C(=O)C(C)C(CC)OC(C)=O.
What is the InChIKey of (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate?
The InChIKey is BXPUQZCMXTUGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O7/c1-9-17(24)12(4)21(29-22(27)13(5)18(25)10-2)15(7)20(26)14(6)19(11-3)28-16(8)23/h12-15,19,21H,9-11H2,1-8H3.
What are the key properties of (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate?
(9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate has a molecular weight of 412.52 g/mol, XLogP of 3.31, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl) 2-methyl-3-oxopentanoate is sourced from PubChem (CID 24799687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).