1-ethyl-2-(3-methoxyprop-1-ynyl)benzene

C12H14O — CID 91875161

IUPAC1-ethyl-2-(3-methoxyprop-1-ynyl)benzene
SMILESCCc1ccccc1C#CCOC
InChIInChI=1S/C12H14O/c1-3-11-7-4-5-8-12(11)9-6-10-13-2/h4-5,7-8H,3,10H2,1-2H3
InChIKeyGKYHCSUWNFZMMG-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.25
Rot. Bonds2

About 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene

1-ethyl-2-(3-methoxyprop-1-ynyl)benzene (PubChem CID 91875161) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxyprop-1-ynyl)benzene
PubChem CID91875161
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-ethyl-2-(3-methoxyprop-1-ynyl)benzene
SMILESCCc1ccccc1C#CCOC
InChIInChI=1S/C12H14O/c1-3-11-7-4-5-8-12(11)9-6-10-13-2/h4-5,7-8H,3,10H2,1-2H3
InChIKeyGKYHCSUWNFZMMG-UHFFFAOYSA-N
XLogP2.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.25
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 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene?
The IUPAC name of 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene (CID 91875161) is 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene.
What is the SMILES notation for 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene?
The canonical SMILES for 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene is CCc1ccccc1C#CCOC.
What is the InChIKey of 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene?
The InChIKey is GKYHCSUWNFZMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-11-7-4-5-8-12(11)9-6-10-13-2/h4-5,7-8H,3,10H2,1-2H3.
What are the key properties of 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene?
1-ethyl-2-(3-methoxyprop-1-ynyl)benzene has a molecular weight of 174.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methoxyprop-1-ynyl)benzene is sourced from PubChem (CID 91875161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).