4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol

C10H12O — CID 102152820

IUPAC4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol
SMILESOCCC#CC1=CC=CCC1
InChIInChI=1S/C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-2,6,11H,3,5,7,9H2
InChIKeyMILFSDMBCUQEGT-UHFFFAOYSA-N
MW148.20 g/mol
LogP1.65
Rot. Bonds1

About 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol

4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol (PubChem CID 102152820) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol
PubChem CID102152820
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol
SMILESOCCC#CC1=CC=CCC1
InChIInChI=1S/C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-2,6,11H,3,5,7,9H2
InChIKeyMILFSDMBCUQEGT-UHFFFAOYSA-N
XLogP1.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 51.65
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 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol?
The IUPAC name of 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol (CID 102152820) is 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol is OCCC#CC1=CC=CCC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol?
The InChIKey is MILFSDMBCUQEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-2,6,11H,3,5,7,9H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol?
4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol has a molecular weight of 148.20 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-ylbut-3-yn-1-ol is sourced from PubChem (CID 102152820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).