(2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate

C19H34O5 — CID 58004870

IUPAC(2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1COC(C)(C(=O)CCC)O1
InChIInChI=1S/C19H34O5/c1-4-6-7-8-9-10-11-13-18(21)22-14-16-15-23-19(3,24-16)17(20)12-5-2/h16H,4-15H2,1-3H3
InChIKeyIWIDOXIEUPMAAO-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.17
Rot. Bonds13

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

(2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate (PubChem CID 58004870) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate.

Molecular Properties

Compound Name(2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate
PubChem CID58004870
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name(2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCC1COC(C)(C(=O)CCC)O1
InChIInChI=1S/C19H34O5/c1-4-6-7-8-9-10-11-13-18(21)22-14-16-15-23-19(3,24-16)17(20)12-5-2/h16H,4-15H2,1-3H3
InChIKeyIWIDOXIEUPMAAO-UHFFFAOYSA-N
XLogP4.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate?
The IUPAC name of (2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate (CID 58004870) is (2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate.
What is the SMILES notation for (2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate?
The canonical SMILES for (2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate is CCCCCCCCCC(=O)OCC1COC(C)(C(=O)CCC)O1.
What is the InChIKey of (2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate?
The InChIKey is IWIDOXIEUPMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-4-6-7-8-9-10-11-13-18(21)22-14-16-15-23-19(3,24-16)17(20)12-5-2/h16H,4-15H2,1-3H3.
What are the key properties of (2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate?
(2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate has a molecular weight of 342.48 g/mol, XLogP of 4.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyl-2-methyl-1,3-dioxolan-4-yl)methyl decanoate is sourced from PubChem (CID 58004870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).