(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate

C13H11O5- — CID 20801187

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate
SMILESCC#CC#C[CH-]CC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C13H11O5/c1-3-4-5-6-7-8-12(14)16-9-11-10(2)17-13(15)18-11/h7H,8-9H2,1-2H3/q-1
InChIKeyZMAKUERSQPHWJJ-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.21
Rot. Bonds4

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate (PubChem CID 20801187) has the molecular formula C13H11O5- and a molecular weight of 247.23 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate
PubChem CID20801187
Molecular FormulaC13H11O5-
Molecular Weight247.23 g/mol
Exact Mass247.06
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate
SMILESCC#CC#C[CH-]CC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C13H11O5/c1-3-4-5-6-7-8-12(14)16-9-11-10(2)17-13(15)18-11/h7H,8-9H2,1-2H3/q-1
InChIKeyZMAKUERSQPHWJJ-UHFFFAOYSA-N
XLogP1.21
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl butanoate
CID 15135437
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 21061601
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-methylbutanoate
CID 57886965
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate
CID 57887012
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl propanoate
CID 58506363
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl acetate
CID 59696766
[5-(Methoxymethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate
CID 89980937
Ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate
CID 144219181
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propane
CID 144219197
Ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate
CID 145432746
(2-Methoxy-5-methyl-1,3-dioxol-4-yl)methyl acetate
CID 154539678

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate (CID 20801187) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate is CC#CC#C[CH-]CC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate?
The InChIKey is ZMAKUERSQPHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11O5/c1-3-4-5-6-7-8-12(14)16-9-11-10(2)17-13(15)18-11/h7H,8-9H2,1-2H3/q-1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate has a molecular weight of 247.23 g/mol, XLogP of 1.21, 4 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 octa-4,6-diynoate is sourced from PubChem (CID 20801187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).