(2-methyl-1,3-dioxolan-4-yl)methyl octanoate

C13H24O4 — CID 58004862

IUPAC(2-methyl-1,3-dioxolan-4-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(C)O1
InChIInChI=1S/C13H24O4/c1-3-4-5-6-7-8-13(14)16-10-12-9-15-11(2)17-12/h11-12H,3-10H2,1-2H3
InChIKeyAQEXNQROSTWDJH-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.65
Rot. Bonds8

About (2-methyl-1,3-dioxolan-4-yl)methyl octanoate

(2-methyl-1,3-dioxolan-4-yl)methyl octanoate (PubChem CID 58004862) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2-methyl-1,3-dioxolan-4-yl)methyl octanoate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxolan-4-yl)methyl octanoate
PubChem CID58004862
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(2-methyl-1,3-dioxolan-4-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(C)O1
InChIInChI=1S/C13H24O4/c1-3-4-5-6-7-8-13(14)16-10-12-9-15-11(2)17-12/h11-12H,3-10H2,1-2H3
InChIKeyAQEXNQROSTWDJH-UHFFFAOYSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-methyl-1,3-dioxolan-4-yl)methyl octanoate?
The IUPAC name of (2-methyl-1,3-dioxolan-4-yl)methyl octanoate (CID 58004862) is (2-methyl-1,3-dioxolan-4-yl)methyl octanoate.
What is the SMILES notation for (2-methyl-1,3-dioxolan-4-yl)methyl octanoate?
The canonical SMILES for (2-methyl-1,3-dioxolan-4-yl)methyl octanoate is CCCCCCCC(=O)OCC1COC(C)O1.
What is the InChIKey of (2-methyl-1,3-dioxolan-4-yl)methyl octanoate?
The InChIKey is AQEXNQROSTWDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-3-4-5-6-7-8-13(14)16-10-12-9-15-11(2)17-12/h11-12H,3-10H2,1-2H3.
What are the key properties of (2-methyl-1,3-dioxolan-4-yl)methyl octanoate?
(2-methyl-1,3-dioxolan-4-yl)methyl octanoate has a molecular weight of 244.33 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxolan-4-yl)methyl octanoate is sourced from PubChem (CID 58004862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).