acetaldehyde;buta-1,3-dienylbenzene

C12H14O — CID 173416032

IUPACacetaldehyde;buta-1,3-dienylbenzene
SMILESC=CC=Cc1ccccc1.CC=O
InChIInChI=1S/C10H10.C2H4O/c1-2-3-7-10-8-5-4-6-9-10;1-2-3/h2-9H,1H2;2H,1H3
InChIKeyISRDETJWWJJODM-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.09
Rot. Bonds2

About acetaldehyde;buta-1,3-dienylbenzene

acetaldehyde;buta-1,3-dienylbenzene (PubChem CID 173416032) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is acetaldehyde;buta-1,3-dienylbenzene.

Molecular Properties

Compound Nameacetaldehyde;buta-1,3-dienylbenzene
PubChem CID173416032
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Nameacetaldehyde;buta-1,3-dienylbenzene
SMILESC=CC=Cc1ccccc1.CC=O
InChIInChI=1S/C10H10.C2H4O/c1-2-3-7-10-8-5-4-6-9-10;1-2-3/h2-9H,1H2;2H,1H3
InChIKeyISRDETJWWJJODM-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

benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
CID 88655191
buta-1,3-diene;bis(prop-1-enylbenzene)
CID 172716960
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
CID 22568680
trimethyl-[(E)-3-phenylprop-2-enylidene]-lambda5-phosphane
CID 5463354
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
3-[(1Z)-buta-1,3-dienyl]benzaldehyde
CID 45083985

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;buta-1,3-dienylbenzene?
The IUPAC name of acetaldehyde;buta-1,3-dienylbenzene (CID 173416032) is acetaldehyde;buta-1,3-dienylbenzene.
What is the SMILES notation for acetaldehyde;buta-1,3-dienylbenzene?
The canonical SMILES for acetaldehyde;buta-1,3-dienylbenzene is C=CC=Cc1ccccc1.CC=O.
What is the InChIKey of acetaldehyde;buta-1,3-dienylbenzene?
The InChIKey is ISRDETJWWJJODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C2H4O/c1-2-3-7-10-8-5-4-6-9-10;1-2-3/h2-9H,1H2;2H,1H3.
What are the key properties of acetaldehyde;buta-1,3-dienylbenzene?
acetaldehyde;buta-1,3-dienylbenzene 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-dienylbenzene is sourced from PubChem (CID 173416032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).