5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

C11H8O2 — CID 161370689

IUPAC5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESC#C/C=C/c1ccc(O)c(=O)cc1
InChIInChI=1S/C11H8O2/c1-2-3-4-9-5-7-10(12)11(13)8-6-9/h1,3-8H,(H,12,13)/b4-3+
InChIKeyZVJXQTIJDMQFCW-ONEGZZNKSA-N
MW172.18 g/mol
LogP1.40
Rot. Bonds1

About 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 161370689) has the molecular formula C11H8O2 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID161370689
Molecular FormulaC11H8O2
Molecular Weight172.18 g/mol
Exact Mass172.05
IUPAC Name5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESC#C/C=C/c1ccc(O)c(=O)cc1
InChIInChI=1S/C11H8O2/c1-2-3-4-9-5-7-10(12)11(13)8-6-9/h1,3-8H,(H,12,13)/b4-3+
InChIKeyZVJXQTIJDMQFCW-ONEGZZNKSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 13400421
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 12681155
(4-but-1-en-3-ynylphenyl)-trimethylsilane
CID 159791824
2-hydroxy-5-nitrosocyclohepta-2,4,6-trien-1-one
CID 16807
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
sodium 2-hydroxycyclohepta-2,4,6-trien-1-one
CID 23036587
5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 161370693
2-hydroxy-5-propylcyclohepta-2,4,6-trien-1-one
CID 130028653
ethene;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 88801051
calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 173366616
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 161370689) is 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is C#C/C=C/c1ccc(O)c(=O)cc1.
What is the InChIKey of 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is ZVJXQTIJDMQFCW-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H8O2/c1-2-3-4-9-5-7-10(12)11(13)8-6-9/h1,3-8H,(H,12,13)/b4-3+.
What are the key properties of 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 172.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-en-3-ynyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 161370689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).