3-prop-2-ynoxyprop-1-ynylbenzene

C12H10O — CID 3500025

IUPAC3-prop-2-ynoxyprop-1-ynylbenzene
SMILESC#CCOCC#Cc1ccccc1
InChIInChI=1S/C12H10O/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h1,3-5,7-8H,10-11H2
InChIKeyXGXZXRJKBJRDLD-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.69
Rot. Bonds2

About 3-prop-2-ynoxyprop-1-ynylbenzene

3-prop-2-ynoxyprop-1-ynylbenzene (PubChem CID 3500025) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-prop-2-ynoxyprop-1-ynylbenzene.

Molecular Properties

Compound Name3-prop-2-ynoxyprop-1-ynylbenzene
PubChem CID3500025
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name3-prop-2-ynoxyprop-1-ynylbenzene
SMILESC#CCOCC#Cc1ccccc1
InChIInChI=1S/C12H10O/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h1,3-5,7-8H,10-11H2
InChIKeyXGXZXRJKBJRDLD-UHFFFAOYSA-N
XLogP1.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.69
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-prop-2-ynoxyprop-1-ynylbenzene?
The IUPAC name of 3-prop-2-ynoxyprop-1-ynylbenzene (CID 3500025) is 3-prop-2-ynoxyprop-1-ynylbenzene.
What is the SMILES notation for 3-prop-2-ynoxyprop-1-ynylbenzene?
The canonical SMILES for 3-prop-2-ynoxyprop-1-ynylbenzene is C#CCOCC#Cc1ccccc1.
What is the InChIKey of 3-prop-2-ynoxyprop-1-ynylbenzene?
The InChIKey is XGXZXRJKBJRDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c1-2-10-13-11-6-9-12-7-4-3-5-8-12/h1,3-5,7-8H,10-11H2.
What are the key properties of 3-prop-2-ynoxyprop-1-ynylbenzene?
3-prop-2-ynoxyprop-1-ynylbenzene has a molecular weight of 170.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxyprop-1-ynylbenzene is sourced from PubChem (CID 3500025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).