acetaldehyde;ethynylbenzene

C10H10O — CID 159057248

IUPACacetaldehyde;ethynylbenzene
SMILESC#Cc1ccccc1.CC=O
InChIInChI=1S/C8H6.C2H4O/c1-2-8-6-4-3-5-7-8;1-2-3/h1,3-7H;2H,1H3
InChIKeyJXZYIKRUBYWHTJ-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.87
Rot. Bonds

About acetaldehyde;ethynylbenzene

acetaldehyde;ethynylbenzene (PubChem CID 159057248) has the molecular formula C10H10O and a molecular weight of 146.19 g/mol. Its IUPAC name is acetaldehyde;ethynylbenzene.

Molecular Properties

Compound Nameacetaldehyde;ethynylbenzene
PubChem CID159057248
Molecular FormulaC10H10O
Molecular Weight146.19 g/mol
Exact Mass146.07
IUPAC Nameacetaldehyde;ethynylbenzene
SMILESC#Cc1ccccc1.CC=O
InChIInChI=1S/C8H6.C2H4O/c1-2-8-6-4-3-5-7-8;1-2-3/h1,3-7H;2H,1H3
InChIKeyJXZYIKRUBYWHTJ-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethynylbenzene;propanal
CID 157087629
(1,2-13C2)ethynylbenzene
CID 71309164
ethynylbenzene fluoride
CID 139243604
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene;stibane
CID 175292724
ethynylbenzene;molecular nitrogen
CID 174932310
ethynylbenzene;nitromethane
CID 161408391
acetaldehyde;benzonitrile;hydrate
CID 174391399
ethynylbenzene;platinum;bis(triphenylphosphanium)
CID 171040973
ethynylbenzene;4-methylbenzoic acid
CID 174779581
1-ethynyl-4-(2-phenylethenyl)benzene
CID 71360336
CID 143970071
CID 143970071

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethynylbenzene?
The IUPAC name of acetaldehyde;ethynylbenzene (CID 159057248) is acetaldehyde;ethynylbenzene.
What is the SMILES notation for acetaldehyde;ethynylbenzene?
The canonical SMILES for acetaldehyde;ethynylbenzene is C#Cc1ccccc1.CC=O.
What is the InChIKey of acetaldehyde;ethynylbenzene?
The InChIKey is JXZYIKRUBYWHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C2H4O/c1-2-8-6-4-3-5-7-8;1-2-3/h1,3-7H;2H,1H3.
What are the key properties of acetaldehyde;ethynylbenzene?
acetaldehyde;ethynylbenzene has a molecular weight of 146.19 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethynylbenzene is sourced from PubChem (CID 159057248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).