(E)-1-(2-methylphenyl)hex-3-en-2-one

C13H16O — CID 103454249

IUPAC(E)-1-(2-methylphenyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1ccccc1C
InChIInChI=1S/C13H16O/c1-3-4-9-13(14)10-12-8-6-5-7-11(12)2/h4-9H,3,10H2,1-2H3/b9-4+
InChIKeyZZVKINFHDUTADN-RUDMXATFSA-N
MW188.27 g/mol
LogP3.07
Rot. Bonds4

About (E)-1-(2-methylphenyl)hex-3-en-2-one

(E)-1-(2-methylphenyl)hex-3-en-2-one (PubChem CID 103454249) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (E)-1-(2-methylphenyl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2-methylphenyl)hex-3-en-2-one
PubChem CID103454249
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(E)-1-(2-methylphenyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1ccccc1C
InChIInChI=1S/C13H16O/c1-3-4-9-13(14)10-12-8-6-5-7-11(12)2/h4-9H,3,10H2,1-2H3/b9-4+
InChIKeyZZVKINFHDUTADN-RUDMXATFSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-bromophenyl)hex-3-en-2-one
CID 103454323
(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one
CID 103454108
2-(2-methylphenyl)acetic acid
CID 67440217
(E)-1-(2-bromo-4-fluorophenyl)hex-3-en-2-one
CID 103454213
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
1-hex-3-enyl-2-methylbenzene
CID 54009738
ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one
CID 142097365
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
1-cyclopropyl-2-(2-methylphenyl)ethanone
CID 39236490
2-(2-methylphenyl)-N-oxoacetamide
CID 89001397
1,2-bis(2-methylphenyl)ethanone
CID 11345119

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methylphenyl)hex-3-en-2-one?
The IUPAC name of (E)-1-(2-methylphenyl)hex-3-en-2-one (CID 103454249) is (E)-1-(2-methylphenyl)hex-3-en-2-one.
What is the SMILES notation for (E)-1-(2-methylphenyl)hex-3-en-2-one?
The canonical SMILES for (E)-1-(2-methylphenyl)hex-3-en-2-one is CC/C=C/C(=O)Cc1ccccc1C.
What is the InChIKey of (E)-1-(2-methylphenyl)hex-3-en-2-one?
The InChIKey is ZZVKINFHDUTADN-RUDMXATFSA-N. The full InChI is InChI=1S/C13H16O/c1-3-4-9-13(14)10-12-8-6-5-7-11(12)2/h4-9H,3,10H2,1-2H3/b9-4+.
What are the key properties of (E)-1-(2-methylphenyl)hex-3-en-2-one?
(E)-1-(2-methylphenyl)hex-3-en-2-one has a molecular weight of 188.27 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 (E)-1-(2-methylphenyl)hex-3-en-2-one is sourced from PubChem (CID 103454249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).