3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one

C14H26O3 — CID 25062353

IUPAC3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one
SMILESCCCCCC(CCC1(C)OCCO1)C(C)=O
InChIInChI=1S/C14H26O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h13H,4-11H2,1-3H3
InChIKeyPNJXQVDXQFHFJP-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.32
Rot. Bonds8

About 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one

3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one (PubChem CID 25062353) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one.

Molecular Properties

Compound Name3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one
PubChem CID25062353
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one
SMILESCCCCCC(CCC1(C)OCCO1)C(C)=O
InChIInChI=1S/C14H26O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h13H,4-11H2,1-3H3
InChIKeyPNJXQVDXQFHFJP-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.32
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 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one?
The IUPAC name of 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one (CID 25062353) is 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one.
What is the SMILES notation for 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one?
The canonical SMILES for 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one is CCCCCC(CCC1(C)OCCO1)C(C)=O.
What is the InChIKey of 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one?
The InChIKey is PNJXQVDXQFHFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-5-6-7-13(12(2)15)8-9-14(3)16-10-11-17-14/h13H,4-11H2,1-3H3.
What are the key properties of 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one?
3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one has a molecular weight of 242.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]octan-2-one is sourced from PubChem (CID 25062353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).