(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid

C16H18O4S — CID 10924793

IUPAC(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
SMILESCCOC(=O)/C(=C/C(C)=C/Sc1ccccc1)CC(=O)O
InChIInChI=1S/C16H18O4S/c1-3-20-16(19)13(10-15(17)18)9-12(2)11-21-14-7-5-4-6-8-14/h4-9,11H,3,10H2,1-2H3,(H,17,18)/b12-11+,13-9+
InChIKeyFXKGPLDHFSGMBL-HYKWIDACSA-N
MW306.38 g/mol
LogP3.65
Rot. Bonds7

About (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid

(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid (PubChem CID 10924793) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
PubChem CID10924793
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
SMILESCCOC(=O)/C(=C/C(C)=C/Sc1ccccc1)CC(=O)O
InChIInChI=1S/C16H18O4S/c1-3-20-16(19)13(10-15(17)18)9-12(2)11-21-14-7-5-4-6-8-14/h4-9,11H,3,10H2,1-2H3,(H,17,18)/b12-11+,13-9+
InChIKeyFXKGPLDHFSGMBL-HYKWIDACSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid?
The IUPAC name of (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid (CID 10924793) is (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid.
What is the SMILES notation for (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid?
The canonical SMILES for (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid is CCOC(=O)/C(=C/C(C)=C/Sc1ccccc1)CC(=O)O.
What is the InChIKey of (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid?
The InChIKey is FXKGPLDHFSGMBL-HYKWIDACSA-N. The full InChI is InChI=1S/C16H18O4S/c1-3-20-16(19)13(10-15(17)18)9-12(2)11-21-14-7-5-4-6-8-14/h4-9,11H,3,10H2,1-2H3,(H,17,18)/b12-11+,13-9+.
What are the key properties of (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid?
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid has a molecular weight of 306.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid is sourced from PubChem (CID 10924793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).