(Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile

C21H24N2O2S — CID 11014068

IUPAC(Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile
SMILESCCO/C=C(/C#N)C(O)/C(=C/C(C#N)=C/C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-5-25-15-17(14-23)20(24)19(26-18-9-7-6-8-10-18)11-16(13-22)12-21(2,3)4/h6-12,15,20,24H,5H2,1-4H3/b16-12-,17-15-,19-11-
InChIKeyRCSWHKGTRFGHBB-MKQZMKIFSA-N
MW368.50 g/mol
LogP4.96
Rot. Bonds7

About (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile

(Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile (PubChem CID 11014068) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile.

Molecular Properties

Compound Name(Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile
PubChem CID11014068
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile
SMILESCCO/C=C(/C#N)C(O)/C(=C/C(C#N)=C/C(C)(C)C)Sc1ccccc1
InChIInChI=1S/C21H24N2O2S/c1-5-25-15-17(14-23)20(24)19(26-18-9-7-6-8-10-18)11-16(13-22)12-21(2,3)4/h6-12,15,20,24H,5H2,1-4H3/b16-12-,17-15-,19-11-
InChIKeyRCSWHKGTRFGHBB-MKQZMKIFSA-N
XLogP4.96
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.96
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'}

Analyze (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile
CID 11123247
(E,2Z)-2-(ethoxymethylidene)-3-hydroxy-6,6-dimethyl-4-phenylsulfanylhept-4-enenitrile
CID 11823271
(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

Frequently Asked Questions

What is the IUPAC name of (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile?
The IUPAC name of (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile (CID 11014068) is (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile.
What is the SMILES notation for (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile?
The canonical SMILES for (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile is CCO/C=C(/C#N)C(O)/C(=C/C(C#N)=C/C(C)(C)C)Sc1ccccc1.
What is the InChIKey of (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile?
The InChIKey is RCSWHKGTRFGHBB-MKQZMKIFSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-5-25-15-17(14-23)20(24)19(26-18-9-7-6-8-10-18)11-16(13-22)12-21(2,3)4/h6-12,15,20,24H,5H2,1-4H3/b16-12-,17-15-,19-11-.
What are the key properties of (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile?
(Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile has a molecular weight of 368.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z,6Z)-2-(2,2-dimethylpropylidene)-6-(ethoxymethylidene)-5-hydroxy-4-phenylsulfanylhept-3-enedinitrile is sourced from PubChem (CID 11014068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).