1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol

C13H18O — CID 101454555

IUPAC1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol
SMILESC#CC(O)C1=C(C(=C)CC)CCCC1
InChIInChI=1S/C13H18O/c1-4-10(3)11-8-6-7-9-12(11)13(14)5-2/h2,13-14H,3-4,6-9H2,1H3
InChIKeyJFCUDZJOFSTCDG-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.82
Rot. Bonds3

About 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol

1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol (PubChem CID 101454555) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol
PubChem CID101454555
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol
SMILESC#CC(O)C1=C(C(=C)CC)CCCC1
InChIInChI=1S/C13H18O/c1-4-10(3)11-8-6-7-9-12(11)13(14)5-2/h2,13-14H,3-4,6-9H2,1H3
InChIKeyJFCUDZJOFSTCDG-UHFFFAOYSA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.82
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 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol?
The IUPAC name of 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol (CID 101454555) is 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol?
The canonical SMILES for 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol is C#CC(O)C1=C(C(=C)CC)CCCC1.
What is the InChIKey of 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol?
The InChIKey is JFCUDZJOFSTCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-4-10(3)11-8-6-7-9-12(11)13(14)5-2/h2,13-14H,3-4,6-9H2,1H3.
What are the key properties of 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol?
1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol has a molecular weight of 190.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-1-en-2-ylcyclohexen-1-yl)prop-2-yn-1-ol is sourced from PubChem (CID 101454555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).