(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile

C26H29NO2S2 — CID 11123247

IUPAC(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile
SMILESCCO/C=C(/Sc1ccccc1)C(O)/C(=C/C(C#N)=C/C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C26H29NO2S2/c1-5-29-19-24(31-22-14-10-7-11-15-22)25(28)23(30-21-12-8-6-9-13-21)16-20(18-27)17-26(2,3)4/h6-17,19,25,28H,5H2,1-4H3/b20-17-,23-16-,24-19+
InChIKeyHATOUPATHKGGGW-HDRSYLLLSA-N
MW451.66 g/mol
LogP7.19
Rot. Bonds9

About (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile

(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile (PubChem CID 11123247) has the molecular formula C26H29NO2S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile.

Molecular Properties

Compound Name(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile
PubChem CID11123247
Molecular FormulaC26H29NO2S2
Molecular Weight451.66 g/mol
Exact Mass451.16
IUPAC Name(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile
SMILESCCO/C=C(/Sc1ccccc1)C(O)/C(=C/C(C#N)=C/C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C26H29NO2S2/c1-5-29-19-24(31-22-14-10-7-11-15-22)25(28)23(30-21-12-8-6-9-13-21)16-20(18-27)17-26(2,3)4/h6-17,19,25,28H,5H2,1-4H3/b20-17-,23-16-,24-19+
InChIKeyHATOUPATHKGGGW-HDRSYLLLSA-N
XLogP7.19
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol
CID 10668721
(1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol
CID 10721077
(1Z,4E)-1-ethoxy-5-phenyl-2-phenylsulfanylpenta-1,4-dien-3-ol
CID 10781424
(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
(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,4-dien-3-ol
CID 11112157
(4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
CID 11395492
(E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile
CID 11823271
(Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
CID 11826201
(E)-2-[(E)-3-ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl]-4,4-dimethylpent-2-enenitrile
CID 11834095
2-[5-Tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
CID 57360705

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile?
The IUPAC name of (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile (CID 11123247) is (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile.
What is the SMILES notation for (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile?
The canonical SMILES for (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile is CCO/C=C(/Sc1ccccc1)C(O)/C(=C/C(C#N)=C/C(C)(C)C)Sc1ccccc1.
What is the InChIKey of (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile?
The InChIKey is HATOUPATHKGGGW-HDRSYLLLSA-N. The full InChI is InChI=1S/C26H29NO2S2/c1-5-29-19-24(31-22-14-10-7-11-15-22)25(28)23(30-21-12-8-6-9-13-21)16-20(18-27)17-26(2,3)4/h6-17,19,25,28H,5H2,1-4H3/b20-17-,23-16-,24-19+.
What are the key properties of (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile?
(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile has a molecular weight of 451.66 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile is sourced from PubChem (CID 11123247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).