(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate

C13H18O5 — CID 67895035

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate
SMILESCC/C=C(\CCC)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C13H18O5/c1-4-6-10(7-5-2)12(14)16-8-11-9(3)17-13(15)18-11/h6H,4-5,7-8H2,1-3H3/b10-6+
InChIKeyQGUZAAZDNDERND-UXBLZVDNSA-N
MW254.28 g/mol
LogP2.72
Rot. Bonds6

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate (PubChem CID 67895035) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate
PubChem CID67895035
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate
SMILESCC/C=C(\CCC)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C13H18O5/c1-4-6-10(7-5-2)12(14)16-8-11-9(3)17-13(15)18-11/h6H,4-5,7-8H2,1-3H3/b10-6+
InChIKeyQGUZAAZDNDERND-UXBLZVDNSA-N
XLogP2.72
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate (CID 67895035) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate is CC/C=C(\CCC)C(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate?
The InChIKey is QGUZAAZDNDERND-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-6-10(7-5-2)12(14)16-8-11-9(3)17-13(15)18-11/h6H,4-5,7-8H2,1-3H3/b10-6+.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate has a molecular weight of 254.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-2-propylpent-2-enoate is sourced from PubChem (CID 67895035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).