2-methyl-7-(5-methylhexoxy)hept-3-yne

C15H28O — CID 159032312

IUPAC2-methyl-7-(5-methylhexoxy)hept-3-yne
SMILESCC(C)C#CCCCOCCCCC(C)C
InChIInChI=1S/C15H28O/c1-14(2)10-6-5-8-12-16-13-9-7-11-15(3)4/h14-15H,5,7-9,11-13H2,1-4H3
InChIKeyJVANUKOIRZZUQR-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.27
Rot. Bonds8

About 2-methyl-7-(5-methylhexoxy)hept-3-yne

2-methyl-7-(5-methylhexoxy)hept-3-yne (PubChem CID 159032312) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 2-methyl-7-(5-methylhexoxy)hept-3-yne.

Molecular Properties

Compound Name2-methyl-7-(5-methylhexoxy)hept-3-yne
PubChem CID159032312
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name2-methyl-7-(5-methylhexoxy)hept-3-yne
SMILESCC(C)C#CCCCOCCCCC(C)C
InChIInChI=1S/C15H28O/c1-14(2)10-6-5-8-12-16-13-9-7-11-15(3)4/h14-15H,5,7-9,11-13H2,1-4H3
InChIKeyJVANUKOIRZZUQR-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627
1-(6-bromohexoxy)-5-methylhexane
CID 19987541
1-ethoxy-17-methyloctadecane
CID 91042875
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
17-fluoro-1-(4-methylpentoxy)octadecane
CID 154961215
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(8-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139989592
2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87339200

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(5-methylhexoxy)hept-3-yne?
The IUPAC name of 2-methyl-7-(5-methylhexoxy)hept-3-yne (CID 159032312) is 2-methyl-7-(5-methylhexoxy)hept-3-yne.
What is the SMILES notation for 2-methyl-7-(5-methylhexoxy)hept-3-yne?
The canonical SMILES for 2-methyl-7-(5-methylhexoxy)hept-3-yne is CC(C)C#CCCCOCCCCC(C)C.
What is the InChIKey of 2-methyl-7-(5-methylhexoxy)hept-3-yne?
The InChIKey is JVANUKOIRZZUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-14(2)10-6-5-8-12-16-13-9-7-11-15(3)4/h14-15H,5,7-9,11-13H2,1-4H3.
What are the key properties of 2-methyl-7-(5-methylhexoxy)hept-3-yne?
2-methyl-7-(5-methylhexoxy)hept-3-yne has a molecular weight of 224.39 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(5-methylhexoxy)hept-3-yne is sourced from PubChem (CID 159032312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).