(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene

C18H18O — CID 22568680

IUPAC(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.O=C/C=C/c1ccccc1
InChIInChI=1S/C9H8O.C9H10/c10-8-4-7-9-5-2-1-3-6-9;1-2-6-9-7-4-3-5-8-9/h1-8H;2-8H,1H3/b7-4+;6-2+
InChIKeyFFFWNDNEMYPXNO-HXNUSMHMSA-N
MW250.34 g/mol
LogP4.62
Rot. Bonds3

About (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene

(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene (PubChem CID 22568680) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
PubChem CID22568680
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.O=C/C=C/c1ccccc1
InChIInChI=1S/C9H8O.C9H10/c10-8-4-7-9-5-2-1-3-6-9;1-2-6-9-7-4-3-5-8-9/h1-8H;2-8H,1H3/b7-4+;6-2+
InChIKeyFFFWNDNEMYPXNO-HXNUSMHMSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

alumane;(E)-3-phenylprop-2-enal
CID 173462374
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
CID 157355117
CID 157355117
3-phenylprop-2-enal;propan-2-ol
CID 158457423
phenol;(E)-3-phenylprop-2-enal
CID 159568112
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
3-phenylprop-2-enal;thiophene
CID 157433111
CID 173401175
CID 173401175
1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal
CID 174831174
pentanedial;3-phenylprop-2-enal
CID 174110085
2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal
CID 146635918
buta-1,3-diene;bis(prop-1-enylbenzene)
CID 172716960

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene?
The IUPAC name of (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene (CID 22568680) is (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene.
What is the SMILES notation for (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene?
The canonical SMILES for (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene is C/C=C/c1ccccc1.O=C/C=C/c1ccccc1.
What is the InChIKey of (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene?
The InChIKey is FFFWNDNEMYPXNO-HXNUSMHMSA-N. The full InChI is InChI=1S/C9H8O.C9H10/c10-8-4-7-9-5-2-1-3-6-9;1-2-6-9-7-4-3-5-8-9/h1-8H;2-8H,1H3/b7-4+;6-2+.
What are the key properties of (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene?
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene has a molecular weight of 250.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 22568680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).