(3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one

C16H18O3S — CID 143092224

IUPAC(3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one
SMILESC=C/C(=C\C=C/COc1ccc(SOC)cc1)C(C)=O
InChIInChI=1S/C16H18O3S/c1-4-14(13(2)17)7-5-6-12-19-15-8-10-16(11-9-15)20-18-3/h4-11H,1,12H2,2-3H3/b6-5-,14-7+
InChIKeyDDQAELPAKXSVFN-NTBKVEBNSA-N
MW290.38 g/mol
LogP3.98
Rot. Bonds8

About (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one

(3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one (PubChem CID 143092224) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one
PubChem CID143092224
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one
SMILESC=C/C(=C\C=C/COc1ccc(SOC)cc1)C(C)=O
InChIInChI=1S/C16H18O3S/c1-4-14(13(2)17)7-5-6-12-19-15-8-10-16(11-9-15)20-18-3/h4-11H,1,12H2,2-3H3/b6-5-,14-7+
InChIKeyDDQAELPAKXSVFN-NTBKVEBNSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[3-(4-prop-2-enoylsulfanylphenoxy)prop-1-enyl]phenyl] prop-2-enethioate
CID 123983892
methane;1-methyl-4-[(2E)-penta-2,4-dienoxy]benzene
CID 161371007
1-prop-2-enoxy-4-[(4-prop-2-enoxyphenyl)disulfanyl]benzene
CID 22556356
methyl 2-methyl-4-(4-methylsulfanylphenoxy)but-2-enoate
CID 77074671
ethane;[(2Z,4Z)-hepta-2,4,6-trienoxy]benzene
CID 142113117
N-[4-(4-chlorobut-2-enoxy)phenyl]acetamide
CID 77051372
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
2-(4-prop-2-enoxyphenoxy)acetamide
CID 3608594
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
(4-prop-2-enoxyphenyl) 2-methoxyacetate
CID 174369154
1-(4-prop-2-enoxyphenyl)butane-1,3-dione
CID 54091970

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one (CID 143092224) is (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one is C=C/C(=C\C=C/COc1ccc(SOC)cc1)C(C)=O.
What is the InChIKey of (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one?
The InChIKey is DDQAELPAKXSVFN-NTBKVEBNSA-N. The full InChI is InChI=1S/C16H18O3S/c1-4-14(13(2)17)7-5-6-12-19-15-8-10-16(11-9-15)20-18-3/h4-11H,1,12H2,2-3H3/b6-5-,14-7+.
What are the key properties of (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one?
(3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one has a molecular weight of 290.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethenyl-7-(4-methoxysulfanylphenoxy)hepta-3,5-dien-2-one is sourced from PubChem (CID 143092224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).