3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne

C14H22O — CID 87529885

IUPAC3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne
SMILESCCCC(C)C#COC#CC(C)CCC
InChIInChI=1S/C14H22O/c1-5-7-13(3)9-11-15-12-10-14(4)8-6-2/h13-14H,5-8H2,1-4H3
InChIKeyXBTVQYAUWILSJL-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.80
Rot. Bonds4

About 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne

3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne (PubChem CID 87529885) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne.

Molecular Properties

Compound Name3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne
PubChem CID87529885
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne
SMILESCCCC(C)C#COC#CC(C)CCC
InChIInChI=1S/C14H22O/c1-5-7-13(3)9-11-15-12-10-14(4)8-6-2/h13-14H,5-8H2,1-4H3
InChIKeyXBTVQYAUWILSJL-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.80
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-1-(3-methylhex-1-ynoxy)hex-1-yne?
The IUPAC name of 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne (CID 87529885) is 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne.
What is the SMILES notation for 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne?
The canonical SMILES for 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne is CCCC(C)C#COC#CC(C)CCC.
What is the InChIKey of 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne?
The InChIKey is XBTVQYAUWILSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-5-7-13(3)9-11-15-12-10-14(4)8-6-2/h13-14H,5-8H2,1-4H3.
What are the key properties of 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne?
3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne has a molecular weight of 206.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylhex-1-ynoxy)hex-1-yne is sourced from PubChem (CID 87529885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).