methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate

C14H20O4 — CID 134857692

IUPACmethyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate
SMILESCOC(=O)C#CCC/C=C(/C)CCC1OCCO1
InChIInChI=1S/C14H20O4/c1-12(8-9-14-17-10-11-18-14)6-4-3-5-7-13(15)16-2/h6,14H,3-4,8-11H2,1-2H3/b12-6-
InChIKeyHWMNHUQWMDRACA-SDQBBNPISA-N
MW252.31 g/mol
LogP2.04
Rot. Bonds5

About methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate

methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate (PubChem CID 134857692) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate.

Molecular Properties

Compound Namemethyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate
PubChem CID134857692
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate
SMILESCOC(=O)C#CCC/C=C(/C)CCC1OCCO1
InChIInChI=1S/C14H20O4/c1-12(8-9-14-17-10-11-18-14)6-4-3-5-7-13(15)16-2/h6,14H,3-4,8-11H2,1-2H3/b12-6-
InChIKeyHWMNHUQWMDRACA-SDQBBNPISA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate?
The IUPAC name of methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate (CID 134857692) is methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate.
What is the SMILES notation for methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate?
The canonical SMILES for methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate is COC(=O)C#CCC/C=C(/C)CCC1OCCO1.
What is the InChIKey of methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate?
The InChIKey is HWMNHUQWMDRACA-SDQBBNPISA-N. The full InChI is InChI=1S/C14H20O4/c1-12(8-9-14-17-10-11-18-14)6-4-3-5-7-13(15)16-2/h6,14H,3-4,8-11H2,1-2H3/b12-6-.
What are the key properties of methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate?
methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate has a molecular weight of 252.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate is sourced from PubChem (CID 134857692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).