3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne

C20H30O — CID 150386721

IUPAC3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne
SMILESC#CC(C)=CC(CCCC)OC(C=C(C)C#C)CCCC
InChIInChI=1S/C20H30O/c1-7-11-13-19(15-17(5)9-3)21-20(14-12-8-2)16-18(6)10-4/h3-4,15-16,19-20H,7-8,11-14H2,1-2,5-6H3
InChIKeyHAVPKMIXBVWIJB-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.28
Rot. Bonds10

About 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne

3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne (PubChem CID 150386721) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne.

Molecular Properties

Compound Name3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne
PubChem CID150386721
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne
SMILESC#CC(C)=CC(CCCC)OC(C=C(C)C#C)CCCC
InChIInChI=1S/C20H30O/c1-7-11-13-19(15-17(5)9-3)21-20(14-12-8-2)16-18(6)10-4/h3-4,15-16,19-20H,7-8,11-14H2,1-2,5-6H3
InChIKeyHAVPKMIXBVWIJB-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne?
The IUPAC name of 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne (CID 150386721) is 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne.
What is the SMILES notation for 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne?
The canonical SMILES for 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne is C#CC(C)=CC(CCCC)OC(C=C(C)C#C)CCCC.
What is the InChIKey of 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne?
The InChIKey is HAVPKMIXBVWIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-7-11-13-19(15-17(5)9-3)21-20(14-12-8-2)16-18(6)10-4/h3-4,15-16,19-20H,7-8,11-14H2,1-2,5-6H3.
What are the key properties of 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne?
3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne has a molecular weight of 286.46 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne is sourced from PubChem (CID 150386721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).