acetaldehyde;buta-1,3-dien-2-ylbenzene

C12H14O — CID 23325207

IUPACacetaldehyde;buta-1,3-dien-2-ylbenzene
SMILESC=CC(=C)c1ccccc1.CC=O
InChIInChI=1S/C10H10.C2H4O/c1-3-9(2)10-7-5-4-6-8-10;1-2-3/h3-8H,1-2H2;2H,1H3
InChIKeyXPNPLVOQRCFSLZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.09
Rot. Bonds2

About acetaldehyde;buta-1,3-dien-2-ylbenzene

acetaldehyde;buta-1,3-dien-2-ylbenzene (PubChem CID 23325207) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is acetaldehyde;buta-1,3-dien-2-ylbenzene.

Molecular Properties

Compound Nameacetaldehyde;buta-1,3-dien-2-ylbenzene
PubChem CID23325207
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Nameacetaldehyde;buta-1,3-dien-2-ylbenzene
SMILESC=CC(=C)c1ccccc1.CC=O
InChIInChI=1S/C10H10.C2H4O/c1-3-9(2)10-7-5-4-6-8-10;1-2-3/h3-8H,1-2H2;2H,1H3
InChIKeyXPNPLVOQRCFSLZ-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;buta-1,3-dien-2-ylbenzene
CID 159301078
acetaldehyde;benzoic acid
CID 142179743
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
phenacyl
CID 11123355
4-buta-1,3-dien-2-ylphenol
CID 88757027
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
1-phenylethanone;prop-2-enoic acid
CID 67861534
methanamine;1-phenylprop-2-en-1-one
CID 91395058
(3E)-2-phenylpenta-1,3-dien-3-ol
CID 126638860
2-phenylprop-2-enoic acid;prop-2-enoic acid
CID 70022748
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
benzoic acid;formic acid;prop-2-enoic acid
CID 141485306

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;buta-1,3-dien-2-ylbenzene?
The IUPAC name of acetaldehyde;buta-1,3-dien-2-ylbenzene (CID 23325207) is acetaldehyde;buta-1,3-dien-2-ylbenzene.
What is the SMILES notation for acetaldehyde;buta-1,3-dien-2-ylbenzene?
The canonical SMILES for acetaldehyde;buta-1,3-dien-2-ylbenzene is C=CC(=C)c1ccccc1.CC=O.
What is the InChIKey of acetaldehyde;buta-1,3-dien-2-ylbenzene?
The InChIKey is XPNPLVOQRCFSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C2H4O/c1-3-9(2)10-7-5-4-6-8-10;1-2-3/h3-8H,1-2H2;2H,1H3.
What are the key properties of acetaldehyde;buta-1,3-dien-2-ylbenzene?
acetaldehyde;buta-1,3-dien-2-ylbenzene has a molecular weight of 174.24 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;buta-1,3-dien-2-ylbenzene is sourced from PubChem (CID 23325207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).