(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile

C26H29NO2S2 — CID 10983264

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

About (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile

(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile (PubChem CID 10983264) has the molecular formula C26H29NO2S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile
PubChem CID10983264
Molecular FormulaC26H29NO2S2
Molecular Weight451.66 g/mol
Exact Mass451.16
IUPAC Name(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile
SMILESCCO/C=C(/C#N)C(O)/C(=C/C(=C/C(C)(C)C)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H29NO2S2/c1-5-29-19-20(18-27)25(28)24(31-22-14-10-7-11-15-22)16-23(17-26(2,3)4)30-21-12-8-6-9-13-21/h6-17,19,25,28H,5H2,1-4H3/b20-19-,23-17-,24-16-
InChIKeyVAHXBNDBJJDJSU-RIJLWVMJSA-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,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol
CID 10721077
(2E,4Z)-2-[(E)-3-ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl]-6,6-dimethyl-4-phenylsulfanylhepta-2,4-dienenitrile
CID 10939342
(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
(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-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
2-(3-Ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl)-4,4-dimethylpent-2-enenitrile
CID 57360706
7-Ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
CID 71379097

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile?
The IUPAC name of (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile (CID 10983264) is (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile.
What is the SMILES notation for (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile?
The canonical SMILES for (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile is CCO/C=C(/C#N)C(O)/C(=C/C(=C/C(C)(C)C)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile?
The InChIKey is VAHXBNDBJJDJSU-RIJLWVMJSA-N. The full InChI is InChI=1S/C26H29NO2S2/c1-5-29-19-20(18-27)25(28)24(31-22-14-10-7-11-15-22)16-23(17-26(2,3)4)30-21-12-8-6-9-13-21/h6-17,19,25,28H,5H2,1-4H3/b20-19-,23-17-,24-16-.
What are the key properties of (2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile?
(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-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,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile is sourced from PubChem (CID 10983264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).