(E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one

C14H18O2 — CID 11470019

IUPAC(E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one
SMILESCC(C)C/C=C(\CO)C(=O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-11(2)8-9-13(10-15)14(16)12-6-4-3-5-7-12/h3-7,9,11,15H,8,10H2,1-2H3/b13-9+
InChIKeyFAHSTRRIAZWDQT-UKTHLTGXSA-N
MW218.30 g/mol
LogP2.83
Rot. Bonds5

About (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one

(E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one (PubChem CID 11470019) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one
PubChem CID11470019
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one
SMILESCC(C)C/C=C(\CO)C(=O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-11(2)8-9-13(10-15)14(16)12-6-4-3-5-7-12/h3-7,9,11,15H,8,10H2,1-2H3/b13-9+
InChIKeyFAHSTRRIAZWDQT-UKTHLTGXSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

alpha-Hydroxyacetophenone
CID 68490
8-Oxo-8-phenyloctanoic acid
CID 298878
2-Hydroxy-1-phenyl-1-propanone
CID 101121
2-(Hydroxy-phenylmethyl)cyclopent-2-en-1-one
CID 11030566
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
Ethyl 2-benzoylbutanoate
CID 319779
7-Oxo-7-phenylheptanoic acid
CID 344830
Hydroxypropiophenone
CID 569605
Stk329392
CID 11041240
(4R,6S)-4-Hydroxy-6-(1-Phenylallyl)Cyclohex-2-Enone
CID 11148893
Propolis neoflavonoid 2
CID 11183777
ss-Hydroxymethyl chalcone
CID 137653293

Frequently Asked Questions

What is the IUPAC name of (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one?
The IUPAC name of (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one (CID 11470019) is (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one.
What is the SMILES notation for (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one?
The canonical SMILES for (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one is CC(C)C/C=C(\CO)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one?
The InChIKey is FAHSTRRIAZWDQT-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)8-9-13(10-15)14(16)12-6-4-3-5-7-12/h3-7,9,11,15H,8,10H2,1-2H3/b13-9+.
What are the key properties of (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one?
(E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(hydroxymethyl)-5-methyl-1-phenylhex-2-en-1-one is sourced from PubChem (CID 11470019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).