bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene

C17H14O — CID 87681709

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene
SMILESC#Cc1cccc(OCC=C)c1.c1cc2cc-2c1
InChIInChI=1S/C11H10O.C6H4/c1-3-8-12-11-7-5-6-10(4-2)9-11;1-2-5-4-6(5)3-1/h2-3,5-7,9H,1,8H2;1-4H
InChIKeySXJRITVFXKANJH-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.90
Rot. Bonds3

About bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene

bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene (PubChem CID 87681709) has the molecular formula C17H14O and a molecular weight of 234.30 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene
PubChem CID87681709
Molecular FormulaC17H14O
Molecular Weight234.30 g/mol
Exact Mass234.10
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene
SMILESC#Cc1cccc(OCC=C)c1.c1cc2cc-2c1
InChIInChI=1S/C11H10O.C6H4/c1-3-8-12-11-7-5-6-10(4-2)9-11;1-2-5-4-6(5)3-1/h2-3,5-7,9H,1,8H2;1-4H
InChIKeySXJRITVFXKANJH-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene (CID 87681709) is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene is C#Cc1cccc(OCC=C)c1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene?
The InChIKey is SXJRITVFXKANJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O.C6H4/c1-3-8-12-11-7-5-6-10(4-2)9-11;1-2-5-4-6(5)3-1/h2-3,5-7,9H,1,8H2;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene?
bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene has a molecular weight of 234.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene is sourced from PubChem (CID 87681709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).