(3S)-3-phenylhex-5-enal

C12H14O — CID 11229081

IUPAC(3S)-3-phenylhex-5-enal
SMILESC=CC[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-2-6-11(9-10-13)12-7-4-3-5-8-12/h2-5,7-8,10-11H,1,6,9H2/t11-/m0/s1
InChIKeyILWRILOEOPNHBF-NSHDSACASA-N
MW174.24 g/mol
LogP2.94
Rot. Bonds5

About (3S)-3-phenylhex-5-enal

(3S)-3-phenylhex-5-enal (PubChem CID 11229081) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (3S)-3-phenylhex-5-enal.

Molecular Properties

Compound Name(3S)-3-phenylhex-5-enal
PubChem CID11229081
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(3S)-3-phenylhex-5-enal
SMILESC=CC[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-2-6-11(9-10-13)12-7-4-3-5-8-12/h2-5,7-8,10-11H,1,6,9H2/t11-/m0/s1
InChIKeyILWRILOEOPNHBF-NSHDSACASA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)hex-5-enal
CID 132510864
hepta-1,6-dien-4-ylbenzene;phthalic acid
CID 66933649
(3R)-3-phenylpentanal
CID 12598589
(E,3R)-3-phenylhept-5-enal
CID 102328928
(3R)-3-phenylhex-5-en-1-ol
CID 10419714
1,4-diphenylhept-6-en-1-one
CID 22894004
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
3-phenylheptanal
CID 10954355
4-nitro-3-phenylbutanal
CID 75046041
oct-1-en-4-ylbenzene
CID 22247233
[(4S,5S)-5-phenylocta-1,7-dien-4-yl]benzene
CID 97429057
(E,3R)-7-oxo-3,7-diphenylhept-5-enal
CID 134950944

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylhex-5-enal?
The IUPAC name of (3S)-3-phenylhex-5-enal (CID 11229081) is (3S)-3-phenylhex-5-enal.
What is the SMILES notation for (3S)-3-phenylhex-5-enal?
The canonical SMILES for (3S)-3-phenylhex-5-enal is C=CC[C@@H](CC=O)c1ccccc1.
What is the InChIKey of (3S)-3-phenylhex-5-enal?
The InChIKey is ILWRILOEOPNHBF-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O/c1-2-6-11(9-10-13)12-7-4-3-5-8-12/h2-5,7-8,10-11H,1,6,9H2/t11-/m0/s1.
What are the key properties of (3S)-3-phenylhex-5-enal?
(3S)-3-phenylhex-5-enal has a molecular weight of 174.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylhex-5-enal is sourced from PubChem (CID 11229081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).