1-(3-prop-2-ynylphenyl)ethanone

C11H10O — CID 45086131

IUPAC1-(3-prop-2-ynylphenyl)ethanone
SMILESC#CCc1cccc(C(C)=O)c1
InChIInChI=1S/C11H10O/c1-3-5-10-6-4-7-11(8-10)9(2)12/h1,4,6-8H,5H2,2H3
InChIKeyFJRHITODCFSBSV-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.06
Rot. Bonds2

About 1-(3-prop-2-ynylphenyl)ethanone

1-(3-prop-2-ynylphenyl)ethanone (PubChem CID 45086131) has the molecular formula C11H10O and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-(3-prop-2-ynylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-prop-2-ynylphenyl)ethanone
PubChem CID45086131
Molecular FormulaC11H10O
Molecular Weight158.20 g/mol
Exact Mass158.07
IUPAC Name1-(3-prop-2-ynylphenyl)ethanone
SMILESC#CCc1cccc(C(C)=O)c1
InChIInChI=1S/C11H10O/c1-3-5-10-6-4-7-11(8-10)9(2)12/h1,4,6-8H,5H2,2H3
InChIKeyFJRHITODCFSBSV-UHFFFAOYSA-N
XLogP2.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxyacetamide;N-hydroxy-3-prop-2-ynylbenzamide
CID 142235742
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
N-[3-(3-acetylphenyl)prop-1-ynyl]cyclopropanecarboxamide
CID 90983172
(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one
CID 59027012
bis(1-ethyl-3-prop-2-ynylbenzene);bis(2-methylprop-1-ene)
CID 157132048
(3-prop-2-ynylphenyl)methanol
CID 18624825
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
5-(3-acetylphenyl)pentan-2-one
CID 11052734
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
CID 135176722

Frequently Asked Questions

What is the IUPAC name of 1-(3-prop-2-ynylphenyl)ethanone?
The IUPAC name of 1-(3-prop-2-ynylphenyl)ethanone (CID 45086131) is 1-(3-prop-2-ynylphenyl)ethanone.
What is the SMILES notation for 1-(3-prop-2-ynylphenyl)ethanone?
The canonical SMILES for 1-(3-prop-2-ynylphenyl)ethanone is C#CCc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-prop-2-ynylphenyl)ethanone?
The InChIKey is FJRHITODCFSBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O/c1-3-5-10-6-4-7-11(8-10)9(2)12/h1,4,6-8H,5H2,2H3.
What are the key properties of 1-(3-prop-2-ynylphenyl)ethanone?
1-(3-prop-2-ynylphenyl)ethanone has a molecular weight of 158.20 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-ynylphenyl)ethanone is sourced from PubChem (CID 45086131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).