(E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one

C15H18O2 — CID 102162464

IUPAC(E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one
SMILESC/C=C(C(/C(C)=O)=C(\C)O)\c1ccc(C)cc1
InChIInChI=1S/C15H18O2/c1-5-14(15(11(3)16)12(4)17)13-8-6-10(2)7-9-13/h5-9,16H,1-4H3/b14-5+,15-11+
InChIKeyJJGLYNBZLSQFHI-RSQSKZAESA-N
MW230.31 g/mol
LogP3.82
Rot. Bonds3

About (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one

(E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one (PubChem CID 102162464) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one.

Molecular Properties

Compound Name(E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one
PubChem CID102162464
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one
SMILESC/C=C(C(/C(C)=O)=C(\C)O)\c1ccc(C)cc1
InChIInChI=1S/C15H18O2/c1-5-14(15(11(3)16)12(4)17)13-8-6-10(2)7-9-13/h5-9,16H,1-4H3/b14-5+,15-11+
InChIKeyJJGLYNBZLSQFHI-RSQSKZAESA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2E,4E)-4-(4-methylphenyl)hexa-2,4-dien-3-yl]phenol
CID 59197895
(3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione
CID 135449055
acetaldehyde;4-methylbenzoic acid
CID 88694515
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
acetic acid;4-methylbenzoic acid
CID 68925030
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(E)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enoic acid
CID 166747684
carbonic acid;1,4-xylene
CID 89415214
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
CID 158355468
CID 158355468
1-(4-methylphenyl)prop-1-en-1-ol
CID 67275749
indigane;4-methylbenzoic acid
CID 173230327

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one?
The IUPAC name of (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one (CID 102162464) is (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one.
What is the SMILES notation for (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one?
The canonical SMILES for (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one is C/C=C(C(/C(C)=O)=C(\C)O)\c1ccc(C)cc1.
What is the InChIKey of (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one?
The InChIKey is JJGLYNBZLSQFHI-RSQSKZAESA-N. The full InChI is InChI=1S/C15H18O2/c1-5-14(15(11(3)16)12(4)17)13-8-6-10(2)7-9-13/h5-9,16H,1-4H3/b14-5+,15-11+.
What are the key properties of (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one?
(E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-(1-hydroxyethylidene)-4-(4-methylphenyl)hex-4-en-2-one is sourced from PubChem (CID 102162464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).