(E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile

C18H23NO2S — CID 11823271

IUPAC(E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile
SMILESCCO/C=C(/C#N)C(O)/C(=C\C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C18H23NO2S/c1-5-21-13-14(12-19)17(20)16(11-18(2,3)4)22-15-9-7-6-8-10-15/h6-11,13,17,20H,5H2,1-4H3/b14-13-,16-11+
InChIKeyAXGRLXWWAJMPPA-AJZHCAGLSA-N
MW317.45 g/mol
LogP4.51
Rot. Bonds6

About (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile

(E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile (PubChem CID 11823271) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile.

Molecular Properties

Compound Name(E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile
PubChem CID11823271
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name(E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile
SMILESCCO/C=C(/C#N)C(O)/C(=C\C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C18H23NO2S/c1-5-21-13-14(12-19)17(20)16(11-18(2,3)4)22-15-9-7-6-8-10-15/h6-11,13,17,20H,5H2,1-4H3/b14-13-,16-11+
InChIKeyAXGRLXWWAJMPPA-AJZHCAGLSA-N
XLogP4.51
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile
CID 134890152
(Z)-1-ethoxy-4,4-dimethyl-2-phenylsulfanylpent-1-en-3-ol
CID 10539723
(2E,4Z)-2-[(E)-3-ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl]-6,6-dimethyl-4-phenylsulfanylhepta-2,4-dienenitrile
CID 10939342
(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile
CID 10983264
(Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile
CID 11014068
6-Methoxy-2,2-dimethyl-4-phenylsulfanylocta-4,5-dien-3-ol
CID 11098338
(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile
CID 11123247
(4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
CID 11404129
(4E,6E)-7-ethoxy-2,2-dimethyl-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
CID 11416483
(E)-2-[(E)-3-ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl]-4,4-dimethylpent-2-enenitrile
CID 11834095
2-(3-Ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl)-4,4-dimethylpent-2-enenitrile
CID 57360706
7-Ethoxy-5-(methylsulfanyl)-4-(phenylsulfanyl)hepta-4,6-dien-3-ol
CID 71379098

Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile?
The IUPAC name of (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile (CID 11823271) is (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile.
What is the SMILES notation for (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile?
The canonical SMILES for (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile is CCO/C=C(/C#N)C(O)/C(=C\C(C)(C)C)Sc1ccccc1.
What is the InChIKey of (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile?
The InChIKey is AXGRLXWWAJMPPA-AJZHCAGLSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-5-21-13-14(12-19)17(20)16(11-18(2,3)4)22-15-9-7-6-8-10-15/h6-11,13,17,20H,5H2,1-4H3/b14-13-,16-11+.
What are the key properties of (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile?
(E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile has a molecular weight of 317.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile is sourced from PubChem (CID 11823271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).