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

C13H12O5 — CID 20801188

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate
SMILESCC#CC#CCCC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C13H12O5/c1-3-4-5-6-7-8-12(14)16-9-11-10(2)17-13(15)18-11/h7-9H2,1-2H3
InChIKeyJZIKNBJOCRZZCL-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.39
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 20801188) has the molecular formula C13H12O5 and a molecular weight of 248.23 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 CID20801188
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl octa-4,6-diynoate
SMILESCC#CC#CCCC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C13H12O5/c1-3-4-5-6-7-8-12(14)16-9-11-10(2)17-13(15)18-11/h7-9H2,1-2H3
InChIKeyJZIKNBJOCRZZCL-UHFFFAOYSA-N
XLogP1.39
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-methyl-4-oxohexanoate
CID 164737996
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
CID 118896154
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethyl-5-oxohexanoate
CID 162724784
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl prop-2-enoate
CID 141202995
2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphanyl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
CID 142456501
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 122499741
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate
CID 18549510

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 20801188) 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#CCCC(=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 JZIKNBJOCRZZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-4-5-6-7-8-12(14)16-9-11-10(2)17-13(15)18-11/h7-9H2,1-2H3.
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 248.23 g/mol, XLogP of 1.39, 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 20801188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).