2-phenylhex-2-enal

C12H14O — CID 3023641

IUPAC2-phenylhex-2-enal
SMILESCCCC=C(C=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-10H,2-3H2,1H3
InChIKeyLYAVRIBWJOVBLZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.07
Rot. Bonds4

About 2-phenylhex-2-enal

2-phenylhex-2-enal (PubChem CID 3023641) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-phenylhex-2-enal.

Molecular Properties

Compound Name2-phenylhex-2-enal
PubChem CID3023641
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-phenylhex-2-enal
SMILESCCCC=C(C=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-10H,2-3H2,1H3
InChIKeyLYAVRIBWJOVBLZ-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.07
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

2-phenylbut-2-enal;hydrate
CID 172778769
(Z)-1-phenylpent-1-en-1-amine
CID 22065568
(Z)-2-phenyl-3-tributylgermylprop-2-enal
CID 11132524
3-methylsulfanyl-2-phenylprop-2-enal
CID 72960764
3-chloro-2-phenylprop-2-enal
CID 85438099
4-(1-phenylpent-1-enyl)phenol
CID 57219514
(Z)-2-phenylhex-2-enenitrile
CID 5463415
(E)-3-(2-ethoxyphenyl)-2-phenylprop-2-enal
CID 94269992
(1Z,3E)-3-tert-butyl-1-phenylhepta-1,3-dien-1-amine
CID 145094383
4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal
CID 174557828
N-methoxy-1-phenylpent-1-en-1-amine
CID 91144897
[(3E,5E)-nona-1,3,5-trien-3-yl]benzene
CID 100974520

Frequently Asked Questions

What is the IUPAC name of 2-phenylhex-2-enal?
The IUPAC name of 2-phenylhex-2-enal (CID 3023641) is 2-phenylhex-2-enal.
What is the SMILES notation for 2-phenylhex-2-enal?
The canonical SMILES for 2-phenylhex-2-enal is CCCC=C(C=O)c1ccccc1.
What is the InChIKey of 2-phenylhex-2-enal?
The InChIKey is LYAVRIBWJOVBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-10H,2-3H2,1H3.
What are the key properties of 2-phenylhex-2-enal?
2-phenylhex-2-enal has a molecular weight of 174.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylhex-2-enal is sourced from PubChem (CID 3023641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).