pentanedial;3-phenylprop-2-enal

C14H16O3 — CID 174110085

IUPACpentanedial;3-phenylprop-2-enal
SMILESO=CC=Cc1ccccc1.O=CCCCC=O
InChIInChI=1S/C9H8O.C5H8O2/c10-8-4-7-9-5-2-1-3-6-9;6-4-2-1-3-5-7/h1-8H;4-5H,1-3H2
InChIKeyRTPWHKGHNAVTMG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.45
Rot. Bonds6

About pentanedial;3-phenylprop-2-enal

pentanedial;3-phenylprop-2-enal (PubChem CID 174110085) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is pentanedial;3-phenylprop-2-enal.

Molecular Properties

Compound Namepentanedial;3-phenylprop-2-enal
PubChem CID174110085
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namepentanedial;3-phenylprop-2-enal
SMILESO=CC=Cc1ccccc1.O=CCCCC=O
InChIInChI=1S/C9H8O.C5H8O2/c10-8-4-7-9-5-2-1-3-6-9;6-4-2-1-3-5-7/h1-8H;4-5H,1-3H2
InChIKeyRTPWHKGHNAVTMG-UHFFFAOYSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
phenol;(E)-3-phenylprop-2-enal
CID 159568112
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CID 155351611
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
CID 22568680
3-phenylprop-2-enal;thiophene
CID 157433111
3-phenylprop-2-enal;propan-2-ol
CID 158457423
CID 173401175
CID 173401175
1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal
CID 174831174
(E)-5-phenylpent-4-enal
CID 11105652
octadecan-1-amine;(E)-3-phenylprop-2-enal
CID 175548086
pentanedial phenoxide
CID 19777602
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602

Frequently Asked Questions

What is the IUPAC name of pentanedial;3-phenylprop-2-enal?
The IUPAC name of pentanedial;3-phenylprop-2-enal (CID 174110085) is pentanedial;3-phenylprop-2-enal.
What is the SMILES notation for pentanedial;3-phenylprop-2-enal?
The canonical SMILES for pentanedial;3-phenylprop-2-enal is O=CC=Cc1ccccc1.O=CCCCC=O.
What is the InChIKey of pentanedial;3-phenylprop-2-enal?
The InChIKey is RTPWHKGHNAVTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C5H8O2/c10-8-4-7-9-5-2-1-3-6-9;6-4-2-1-3-5-7/h1-8H;4-5H,1-3H2.
What are the key properties of pentanedial;3-phenylprop-2-enal?
pentanedial;3-phenylprop-2-enal has a molecular weight of 232.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedial;3-phenylprop-2-enal is sourced from PubChem (CID 174110085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).