4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne

C21H34O4 — CID 135080120

IUPAC4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne
SMILESC#CCC(CC#CCC(COC)(COC)CC(=C)C)(COC)COC
InChIInChI=1S/C21H34O4/c1-8-11-20(15-22-4,16-23-5)12-9-10-13-21(17-24-6,18-25-7)14-19(2)3/h1H,2,11-18H2,3-7H3
InChIKeyBNMLYIZZXGQWCD-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.32
Rot. Bonds13

About 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne

4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne (PubChem CID 135080120) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne.

Molecular Properties

Compound Name4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne
PubChem CID135080120
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne
SMILESC#CCC(CC#CCC(COC)(COC)CC(=C)C)(COC)COC
InChIInChI=1S/C21H34O4/c1-8-11-20(15-22-4,16-23-5)12-9-10-13-21(17-24-6,18-25-7)14-19(2)3/h1H,2,11-18H2,3-7H3
InChIKeyBNMLYIZZXGQWCD-UHFFFAOYSA-N
XLogP3.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne?
The IUPAC name of 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne (CID 135080120) is 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne.
What is the SMILES notation for 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne?
The canonical SMILES for 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne is C#CCC(CC#CCC(COC)(COC)CC(=C)C)(COC)COC.
What is the InChIKey of 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne?
The InChIKey is BNMLYIZZXGQWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-8-11-20(15-22-4,16-23-5)12-9-10-13-21(17-24-6,18-25-7)14-19(2)3/h1H,2,11-18H2,3-7H3.
What are the key properties of 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne?
4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne has a molecular weight of 350.50 g/mol, XLogP of 3.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,9,9-tetrakis(methoxymethyl)-2-methyldodec-1-en-6,11-diyne is sourced from PubChem (CID 135080120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).