4-methyl-1-prop-2-ynoxypent-2-yne

C9H12O — CID 57470527

IUPAC4-methyl-1-prop-2-ynoxypent-2-yne
SMILESC#CCOCC#CC(C)C
InChIInChI=1S/C9H12O/c1-4-7-10-8-5-6-9(2)3/h1,9H,7-8H2,2-3H3
InChIKeyKASFSJNIOONIHG-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.30
Rot. Bonds2

About 4-methyl-1-prop-2-ynoxypent-2-yne

4-methyl-1-prop-2-ynoxypent-2-yne (PubChem CID 57470527) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 4-methyl-1-prop-2-ynoxypent-2-yne.

Molecular Properties

Compound Name4-methyl-1-prop-2-ynoxypent-2-yne
PubChem CID57470527
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name4-methyl-1-prop-2-ynoxypent-2-yne
SMILESC#CCOCC#CC(C)C
InChIInChI=1S/C9H12O/c1-4-7-10-8-5-6-9(2)3/h1,9H,7-8H2,2-3H3
InChIKeyKASFSJNIOONIHG-UHFFFAOYSA-N
XLogP1.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-prop-2-ynoxypent-2-yne?
The IUPAC name of 4-methyl-1-prop-2-ynoxypent-2-yne (CID 57470527) is 4-methyl-1-prop-2-ynoxypent-2-yne.
What is the SMILES notation for 4-methyl-1-prop-2-ynoxypent-2-yne?
The canonical SMILES for 4-methyl-1-prop-2-ynoxypent-2-yne is C#CCOCC#CC(C)C.
What is the InChIKey of 4-methyl-1-prop-2-ynoxypent-2-yne?
The InChIKey is KASFSJNIOONIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-4-7-10-8-5-6-9(2)3/h1,9H,7-8H2,2-3H3.
What are the key properties of 4-methyl-1-prop-2-ynoxypent-2-yne?
4-methyl-1-prop-2-ynoxypent-2-yne has a molecular weight of 136.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-prop-2-ynoxypent-2-yne is sourced from PubChem (CID 57470527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).