3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane

C11H16O — CID 143442140

IUPAC3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane
SMILESCC.OCC#CC1=CCCC=C1
InChIInChI=1S/C9H10O.C2H6/c10-8-4-7-9-5-2-1-3-6-9;1-2/h2,5-6,10H,1,3,8H2;1-2H3
InChIKeyQFEPKJHIUPXTGT-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.28
Rot. Bonds

About 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane

3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane (PubChem CID 143442140) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane
PubChem CID143442140
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane
SMILESCC.OCC#CC1=CCCC=C1
InChIInChI=1S/C9H10O.C2H6/c10-8-4-7-9-5-2-1-3-6-9;1-2/h2,5-6,10H,1,3,8H2;1-2H3
InChIKeyQFEPKJHIUPXTGT-UHFFFAOYSA-N
XLogP2.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diyn-1-ol
CID 14412218
Tetradeca-4,6,12-triene-8,10-diyn-1-ol
CID 71354562
Tetradeca-4,6,10,12-tetraen-8-yn-1-ol
CID 86103370
(8E,10E)-trideca-8,10-dien-4,6-diyn-1-ol
CID 101412725
(4E,6E,10E,12E)-tetradeca-4,6,10,12-tetraen-8-yn-1-ol
CID 101414495
Trideca-8,10-dien-4,6-diyn-1-ol
CID 162891318
(3S,8E,10E)-pentadeca-8,10,14-trien-4,6-diyn-3-ol
CID 163013140
7-Methyloct-6-en-2-yn-1-ol
CID 10975562
(6E)-7,11-dimethyl-6,10-dodecadien-2-yn-1-ol
CID 11830599
(E)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanol
CID 13634653
alpha-Farnesol
CID 129846247
(5Z)-7-fluoro-4-methylideneocta-5,7-dien-2-yn-1-ol
CID 89722229

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane?
The IUPAC name of 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane (CID 143442140) is 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane is CC.OCC#CC1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane?
The InChIKey is QFEPKJHIUPXTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C2H6/c10-8-4-7-9-5-2-1-3-6-9;1-2/h2,5-6,10H,1,3,8H2;1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane?
3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane has a molecular weight of 164.25 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-ylprop-2-yn-1-ol;ethane is sourced from PubChem (CID 143442140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).