ethynylbenzene;propanal

C11H12O — CID 157087629

IUPACethynylbenzene;propanal
SMILESC#Cc1ccccc1.CCC=O
InChIInChI=1S/C8H6.C3H6O/c1-2-8-6-4-3-5-7-8;1-2-3-4/h1,3-7H;3H,2H2,1H3
InChIKeyAEGVCOXNSDXXLD-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.26
Rot. Bonds1

About ethynylbenzene;propanal

ethynylbenzene;propanal (PubChem CID 157087629) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is ethynylbenzene;propanal.

Molecular Properties

Compound Nameethynylbenzene;propanal
PubChem CID157087629
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Nameethynylbenzene;propanal
SMILESC#Cc1ccccc1.CCC=O
InChIInChI=1S/C8H6.C3H6O/c1-2-8-6-4-3-5-7-8;1-2-3-4/h1,3-7H;3H,2H2,1H3
InChIKeyAEGVCOXNSDXXLD-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.26
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

acetaldehyde;ethynylbenzene
CID 159057248
(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
iodobenzene;propanal
CID 174371792
benzene;ethane;propanal
CID 143354976
benzene;propanal;dihydrochloride
CID 174736489
1,2-diethylbenzene;propanal
CID 174478177
diphenylmethanone;propanal
CID 159329764

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;propanal?
The IUPAC name of ethynylbenzene;propanal (CID 157087629) is ethynylbenzene;propanal.
What is the SMILES notation for ethynylbenzene;propanal?
The canonical SMILES for ethynylbenzene;propanal is C#Cc1ccccc1.CCC=O.
What is the InChIKey of ethynylbenzene;propanal?
The InChIKey is AEGVCOXNSDXXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C3H6O/c1-2-8-6-4-3-5-7-8;1-2-3-4/h1,3-7H;3H,2H2,1H3.
What are the key properties of ethynylbenzene;propanal?
ethynylbenzene;propanal has a molecular weight of 160.22 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;propanal is sourced from PubChem (CID 157087629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).