3-(4-hydroxyphenyl)hex-4-ynal

C12H12O2 — CID 118155735

IUPAC3-(4-hydroxyphenyl)hex-4-ynal
SMILESCC#CC(CC=O)c1ccc(O)cc1
InChIInChI=1S/C12H12O2/c1-2-3-10(8-9-13)11-4-6-12(14)7-5-11/h4-7,9-10,14H,8H2,1H3
InChIKeyACFXPLJIJVEAHK-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.09
Rot. Bonds3

About 3-(4-hydroxyphenyl)hex-4-ynal

3-(4-hydroxyphenyl)hex-4-ynal (PubChem CID 118155735) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)hex-4-ynal.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)hex-4-ynal
PubChem CID118155735
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3-(4-hydroxyphenyl)hex-4-ynal
SMILESCC#CC(CC=O)c1ccc(O)cc1
InChIInChI=1S/C12H12O2/c1-2-3-10(8-9-13)11-4-6-12(14)7-5-11/h4-7,9-10,14H,8H2,1H3
InChIKeyACFXPLJIJVEAHK-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)hex-4-ynal?
The IUPAC name of 3-(4-hydroxyphenyl)hex-4-ynal (CID 118155735) is 3-(4-hydroxyphenyl)hex-4-ynal.
What is the SMILES notation for 3-(4-hydroxyphenyl)hex-4-ynal?
The canonical SMILES for 3-(4-hydroxyphenyl)hex-4-ynal is CC#CC(CC=O)c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)hex-4-ynal?
The InChIKey is ACFXPLJIJVEAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-10(8-9-13)11-4-6-12(14)7-5-11/h4-7,9-10,14H,8H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)hex-4-ynal?
3-(4-hydroxyphenyl)hex-4-ynal has a molecular weight of 188.23 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)hex-4-ynal is sourced from PubChem (CID 118155735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).