(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate

C17H28O5 — CID 58004845

IUPAC(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC1COC(C)(C(C)=O)O1
InChIInChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)20-12-15-13-21-17(3,22-15)14(2)18/h4,15H,1,5-13H2,2-3H3
InChIKeyWKTATYUTEVHVOE-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.17
Rot. Bonds11

About (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate

(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate (PubChem CID 58004845) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate.

Molecular Properties

Compound Name(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate
PubChem CID58004845
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC1COC(C)(C(C)=O)O1
InChIInChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)20-12-15-13-21-17(3,22-15)14(2)18/h4,15H,1,5-13H2,2-3H3
InChIKeyWKTATYUTEVHVOE-UHFFFAOYSA-N
XLogP3.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate?
The IUPAC name of (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate (CID 58004845) is (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate.
What is the SMILES notation for (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate?
The canonical SMILES for (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate is C=CCCCCCCCC(=O)OCC1COC(C)(C(C)=O)O1.
What is the InChIKey of (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate?
The InChIKey is WKTATYUTEVHVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)20-12-15-13-21-17(3,22-15)14(2)18/h4,15H,1,5-13H2,2-3H3.
What are the key properties of (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate?
(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate has a molecular weight of 312.41 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl dec-9-enoate is sourced from PubChem (CID 58004845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).