2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione

C14H24O4 — CID 152576161

IUPAC2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione
SMILESCCCCC(C)(CCCC)C1OC(=O)CC(=O)O1
InChIInChI=1S/C14H24O4/c1-4-6-8-14(3,9-7-5-2)13-17-11(15)10-12(16)18-13/h13H,4-10H2,1-3H3
InChIKeyYSNBNPYORUHDPD-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.19
Rot. Bonds7

About 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione

2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione (PubChem CID 152576161) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione
PubChem CID152576161
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione
SMILESCCCCC(C)(CCCC)C1OC(=O)CC(=O)O1
InChIInChI=1S/C14H24O4/c1-4-6-8-14(3,9-7-5-2)13-17-11(15)10-12(16)18-13/h13H,4-10H2,1-3H3
InChIKeyYSNBNPYORUHDPD-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione (CID 152576161) is 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione is CCCCC(C)(CCCC)C1OC(=O)CC(=O)O1.
What is the InChIKey of 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione?
The InChIKey is YSNBNPYORUHDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-6-8-14(3,9-7-5-2)13-17-11(15)10-12(16)18-13/h13H,4-10H2,1-3H3.
What are the key properties of 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione?
2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione has a molecular weight of 256.34 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylnonan-5-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 152576161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).