3-propoxyprop-1-ynylbenzene

C12H14O — CID 15836178

IUPAC3-propoxyprop-1-ynylbenzene
SMILESCCCOCC#Cc1ccccc1
InChIInChI=1S/C12H14O/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,10-11H2,1H3
InChIKeyYFPZWSXSSQNISH-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.46
Rot. Bonds3

About 3-propoxyprop-1-ynylbenzene

3-propoxyprop-1-ynylbenzene (PubChem CID 15836178) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-propoxyprop-1-ynylbenzene.

Molecular Properties

Compound Name3-propoxyprop-1-ynylbenzene
PubChem CID15836178
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3-propoxyprop-1-ynylbenzene
SMILESCCCOCC#Cc1ccccc1
InChIInChI=1S/C12H14O/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,10-11H2,1H3
InChIKeyYFPZWSXSSQNISH-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.46
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 3-propoxyprop-1-ynylbenzene?
The IUPAC name of 3-propoxyprop-1-ynylbenzene (CID 15836178) is 3-propoxyprop-1-ynylbenzene.
What is the SMILES notation for 3-propoxyprop-1-ynylbenzene?
The canonical SMILES for 3-propoxyprop-1-ynylbenzene is CCCOCC#Cc1ccccc1.
What is the InChIKey of 3-propoxyprop-1-ynylbenzene?
The InChIKey is YFPZWSXSSQNISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,10-11H2,1H3.
What are the key properties of 3-propoxyprop-1-ynylbenzene?
3-propoxyprop-1-ynylbenzene has a molecular weight of 174.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxyprop-1-ynylbenzene is sourced from PubChem (CID 15836178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).