methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate

C17H24O5 — CID 67706681

IUPACmethyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate
SMILESCOC(=O)CCCC#CCC(=CC1COC(C)(C)O1)C(C)=O
InChIInChI=1S/C17H24O5/c1-13(18)14(11-15-12-21-17(2,3)22-15)9-7-5-6-8-10-16(19)20-4/h11,15H,6,8-10,12H2,1-4H3
InChIKeyBOUMSLAMLLOWCC-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.39
Rot. Bonds6

About methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate

methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate (PubChem CID 67706681) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate.

Molecular Properties

Compound Namemethyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate
PubChem CID67706681
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate
SMILESCOC(=O)CCCC#CCC(=CC1COC(C)(C)O1)C(C)=O
InChIInChI=1S/C17H24O5/c1-13(18)14(11-15-12-21-17(2,3)22-15)9-7-5-6-8-10-16(19)20-4/h11,15H,6,8-10,12H2,1-4H3
InChIKeyBOUMSLAMLLOWCC-UHFFFAOYSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate?
The IUPAC name of methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate (CID 67706681) is methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate.
What is the SMILES notation for methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate?
The canonical SMILES for methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate is COC(=O)CCCC#CCC(=CC1COC(C)(C)O1)C(C)=O.
What is the InChIKey of methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate?
The InChIKey is BOUMSLAMLLOWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-13(18)14(11-15-12-21-17(2,3)22-15)9-7-5-6-8-10-16(19)20-4/h11,15H,6,8-10,12H2,1-4H3.
What are the key properties of methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate?
methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate has a molecular weight of 308.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate is sourced from PubChem (CID 67706681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).