3-phenylprop-2-enal;propan-2-ol

C12H16O2 — CID 158457423

IUPAC3-phenylprop-2-enal;propan-2-ol
SMILESCC(C)O.O=CC=Cc1ccccc1
InChIInChI=1S/C9H8O.C3H8O/c10-8-4-7-9-5-2-1-3-6-9;1-3(2)4/h1-8H;3-4H,1-2H3
InChIKeyHETBAQXDRYCXHC-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.29
Rot. Bonds2

About 3-phenylprop-2-enal;propan-2-ol

3-phenylprop-2-enal;propan-2-ol (PubChem CID 158457423) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-phenylprop-2-enal;propan-2-ol.

Molecular Properties

Compound Name3-phenylprop-2-enal;propan-2-ol
PubChem CID158457423
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-phenylprop-2-enal;propan-2-ol
SMILESCC(C)O.O=CC=Cc1ccccc1
InChIInChI=1S/C9H8O.C3H8O/c10-8-4-7-9-5-2-1-3-6-9;1-3(2)4/h1-8H;3-4H,1-2H3
InChIKeyHETBAQXDRYCXHC-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enal;propan-2-ol?
The IUPAC name of 3-phenylprop-2-enal;propan-2-ol (CID 158457423) is 3-phenylprop-2-enal;propan-2-ol.
What is the SMILES notation for 3-phenylprop-2-enal;propan-2-ol?
The canonical SMILES for 3-phenylprop-2-enal;propan-2-ol is CC(C)O.O=CC=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enal;propan-2-ol?
The InChIKey is HETBAQXDRYCXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C3H8O/c10-8-4-7-9-5-2-1-3-6-9;1-3(2)4/h1-8H;3-4H,1-2H3.
What are the key properties of 3-phenylprop-2-enal;propan-2-ol?
3-phenylprop-2-enal;propan-2-ol has a molecular weight of 192.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enal;propan-2-ol is sourced from PubChem (CID 158457423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).