3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol

C9H10O — CID 71446282

IUPAC3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol
SMILESOCC#CC1=CC=CCC1
InChIInChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-2,5,10H,3,6,8H2
InChIKeyITZLQIXGVLTIRU-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.26
Rot. Bonds

About 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol

3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol (PubChem CID 71446282) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol
PubChem CID71446282
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol
SMILESOCC#CC1=CC=CCC1
InChIInChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-2,5,10H,3,6,8H2
InChIKeyITZLQIXGVLTIRU-UHFFFAOYSA-N
XLogP1.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol?
The IUPAC name of 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol (CID 71446282) is 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol is OCC#CC1=CC=CCC1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol?
The InChIKey is ITZLQIXGVLTIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-2,5,10H,3,6,8H2.
What are the key properties of 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol?
3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol has a molecular weight of 134.18 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-ylprop-2-yn-1-ol is sourced from PubChem (CID 71446282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).