(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one

C17H20O3 — CID 139668050

IUPAC(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one
SMILESCCC#CCCCC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C17H20O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h9-13,19H,3,6-8H2,1-2H3/b11-9+
InChIKeyQYTPMMFZCPSACB-PKNBQFBNSA-N
MW272.34 g/mol
LogP3.57
Rot. Bonds6

About (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one

(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one (PubChem CID 139668050) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one
PubChem CID139668050
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one
SMILESCCC#CCCCC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C17H20O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h9-13,19H,3,6-8H2,1-2H3/b11-9+
InChIKeyQYTPMMFZCPSACB-PKNBQFBNSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922
1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;gold(1+);pentane
CID 174922964
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-ynamide
CID 156856948
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one?
The IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one (CID 139668050) is (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one?
The canonical SMILES for (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one is CCC#CCCCC(=O)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one?
The InChIKey is QYTPMMFZCPSACB-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h9-13,19H,3,6-8H2,1-2H3/b11-9+.
What are the key properties of (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one?
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one has a molecular weight of 272.34 g/mol, XLogP of 3.57, 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)dec-1-en-7-yn-3-one is sourced from PubChem (CID 139668050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).