5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one

C11H10O2 — CID 161370693

IUPAC5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCCC#Cc1ccc(O)c(=O)cc1
InChIInChI=1S/C11H10O2/c1-2-3-4-9-5-7-10(12)11(13)8-6-9/h5-8H,2H2,1H3,(H,12,13)
InChIKeyRALNLNHQGZXKDP-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.51
Rot. Bonds

About 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one

5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 161370693) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID161370693
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCCC#Cc1ccc(O)c(=O)cc1
InChIInChI=1S/C11H10O2/c1-2-3-4-9-5-7-10(12)11(13)8-6-9/h5-8H,2H2,1H3,(H,12,13)
InChIKeyRALNLNHQGZXKDP-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.51
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

(4-but-1-ynylphenyl)phosphonic acid
CID 138723166
3-(4-but-1-ynylphenyl)prop-2-ynylphosphane
CID 70372092
2-hydroxy-5-propylcyclohepta-2,4,6-trien-1-one
CID 130028653
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
1-butyl-4-but-1-ynylbenzene
CID 173385360
2,6-bis(but-1-ynyl)anthracene
CID 58131971
1-but-1-ynyl-4-(2-methoxyethoxy)benzene
CID 118700048
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
CID 142516094
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
6-but-1-ynyl-4-methyl-2H-phthalazin-1-one
CID 169220106
2-(4-but-1-ynylphenyl)-1-hydroxy-5-(4-prop-1-ynylphenyl)pyrrolidine
CID 90848535

Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 161370693) is 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one is CCC#Cc1ccc(O)c(=O)cc1.
What is the InChIKey of 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is RALNLNHQGZXKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-2-3-4-9-5-7-10(12)11(13)8-6-9/h5-8H,2H2,1H3,(H,12,13).
What are the key properties of 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 174.20 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 161370693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).