1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one

C13H24O3 — CID 130457669

IUPAC1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one
SMILESCCCCCCC(C)C(=O)CC1OCCO1
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-11(2)12(14)10-13-15-8-9-16-13/h11,13H,3-10H2,1-2H3
InChIKeyHRAZUFKGDULBAB-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds8

About 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one

1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one (PubChem CID 130457669) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one
PubChem CID130457669
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one
SMILESCCCCCCC(C)C(=O)CC1OCCO1
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-11(2)12(14)10-13-15-8-9-16-13/h11,13H,3-10H2,1-2H3
InChIKeyHRAZUFKGDULBAB-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one (CID 130457669) is 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one is CCCCCCC(C)C(=O)CC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one?
The InChIKey is HRAZUFKGDULBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-6-7-11(2)12(14)10-13-15-8-9-16-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one?
1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one has a molecular weight of 228.33 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)-3-methylnonan-2-one is sourced from PubChem (CID 130457669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).