2-phenylbutanal;[(E)-prop-1-enyl]benzene

C19H22O — CID 23461088

IUPAC2-phenylbutanal;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.CCC(C=O)c1ccccc1
InChIInChI=1S/C10H12O.C9H10/c1-2-9(8-11)10-6-4-3-5-7-10;1-2-6-9-7-4-3-5-8-9/h3-9H,2H2,1H3;2-8H,1H3/b;6-2+
InChIKeyPNCFXWQRXKTECZ-RPPWHJSFSA-N
MW266.38 g/mol
LogP5.10
Rot. Bonds4

About 2-phenylbutanal;[(E)-prop-1-enyl]benzene

2-phenylbutanal;[(E)-prop-1-enyl]benzene (PubChem CID 23461088) has the molecular formula C19H22O and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-phenylbutanal;[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name2-phenylbutanal;[(E)-prop-1-enyl]benzene
PubChem CID23461088
Molecular FormulaC19H22O
Molecular Weight266.38 g/mol
Exact Mass266.17
IUPAC Name2-phenylbutanal;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.CCC(C=O)c1ccccc1
InChIInChI=1S/C10H12O.C9H10/c1-2-9(8-11)10-6-4-3-5-7-10;1-2-6-9-7-4-3-5-8-9/h3-9H,2H2,1H3;2-8H,1H3/b;6-2+
InChIKeyPNCFXWQRXKTECZ-RPPWHJSFSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
CID 157355117
CID 157355117
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
CID 22568680
3-(dimethylamino)-2-phenylpropanal
CID 174693852
propane-1,2-diol;prop-1-enylbenzene
CID 161072622
1-phenylpropan-1-ol;3-phenylprop-2-enoic acid
CID 174889683
ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)
CID 157286318
2-(3-bromophenyl)butanal
CID 83839920
but-1-en-2-ylbenzene;prop-1-enylbenzene
CID 173014652
prop-1-enylbenzene;trimethylazanium;bromide
CID 69252782
buta-1,3-diene;bis(prop-1-enylbenzene)
CID 172716960
5-methyl-2,6-diphenylhex-5-enal
CID 173438897

Frequently Asked Questions

What is the IUPAC name of 2-phenylbutanal;[(E)-prop-1-enyl]benzene?
The IUPAC name of 2-phenylbutanal;[(E)-prop-1-enyl]benzene (CID 23461088) is 2-phenylbutanal;[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 2-phenylbutanal;[(E)-prop-1-enyl]benzene?
The canonical SMILES for 2-phenylbutanal;[(E)-prop-1-enyl]benzene is C/C=C/c1ccccc1.CCC(C=O)c1ccccc1.
What is the InChIKey of 2-phenylbutanal;[(E)-prop-1-enyl]benzene?
The InChIKey is PNCFXWQRXKTECZ-RPPWHJSFSA-N. The full InChI is InChI=1S/C10H12O.C9H10/c1-2-9(8-11)10-6-4-3-5-7-10;1-2-6-9-7-4-3-5-8-9/h3-9H,2H2,1H3;2-8H,1H3/b;6-2+.
What are the key properties of 2-phenylbutanal;[(E)-prop-1-enyl]benzene?
2-phenylbutanal;[(E)-prop-1-enyl]benzene has a molecular weight of 266.38 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbutanal;[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 23461088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).