(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

C14H18O3 — CID 10130870

IUPAC(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C14H18O3/c1-3-4-5-12(15)8-6-11-7-9-13(16)14(10-11)17-2/h4-5,7,9-10,16H,3,6,8H2,1-2H3/b5-4+
InChIKeyUVMIENUNWLNKDK-SNAWJCMRSA-N
MW234.29 g/mol
LogP2.87
Rot. Bonds6

About (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (PubChem CID 10130870) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
PubChem CID10130870
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C14H18O3/c1-3-4-5-12(15)8-6-11-7-9-13(16)14(10-11)17-2/h4-5,7,9-10,16H,3,6,8H2,1-2H3/b5-4+
InChIKeyUVMIENUNWLNKDK-SNAWJCMRSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
CID 175936648
CID 175936648
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
(Z)-1-(4-amino-3-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 156727803

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (CID 10130870) is (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The canonical SMILES for (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is CC/C=C/C(=O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The InChIKey is UVMIENUNWLNKDK-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-5-12(15)8-6-11-7-9-13(16)14(10-11)17-2/h4-5,7,9-10,16H,3,6,8H2,1-2H3/b5-4+.
What are the key properties of (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one has a molecular weight of 234.29 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is sourced from PubChem (CID 10130870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).