1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene

C13H14O — CID 71413929

IUPAC1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene
SMILESC=CCOCC#Cc1ccc(C)cc1
InChIInChI=1S/C13H14O/c1-3-10-14-11-4-5-13-8-6-12(2)7-9-13/h3,6-9H,1,10-11H2,2H3
InChIKeyQFKKTWGFZJRAAR-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.55
Rot. Bonds3

About 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene

1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene (PubChem CID 71413929) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene
PubChem CID71413929
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene
SMILESC=CCOCC#Cc1ccc(C)cc1
InChIInChI=1S/C13H14O/c1-3-10-14-11-4-5-13-8-6-12(2)7-9-13/h3,6-9H,1,10-11H2,2H3
InChIKeyQFKKTWGFZJRAAR-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene?
The IUPAC name of 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene (CID 71413929) is 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene.
What is the SMILES notation for 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene?
The canonical SMILES for 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene is C=CCOCC#Cc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene?
The InChIKey is QFKKTWGFZJRAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-3-10-14-11-4-5-13-8-6-12(2)7-9-13/h3,6-9H,1,10-11H2,2H3.
What are the key properties of 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene?
1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene has a molecular weight of 186.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-prop-2-enoxyprop-1-ynyl)benzene is sourced from PubChem (CID 71413929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).