(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile

C11H15NO3 — CID 45097166

IUPAC(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile
SMILESC=C(C#N)C(O)/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H15NO3/c1-8(6-12)10(13)5-4-9-7-14-11(2,3)15-9/h4-5,9-10,13H,1,7H2,2-3H3/b5-4+/t9-,10?/m0/s1
InChIKeyRUVFLXOEQAUCML-WTPAVHSTSA-N
MW209.24 g/mol
LogP1.13
Rot. Bonds3

About (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile

(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile (PubChem CID 45097166) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile.

Molecular Properties

Compound Name(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile
PubChem CID45097166
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile
SMILESC=C(C#N)C(O)/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H15NO3/c1-8(6-12)10(13)5-4-9-7-14-11(2,3)15-9/h4-5,9-10,13H,1,7H2,2-3H3/b5-4+/t9-,10?/m0/s1
InChIKeyRUVFLXOEQAUCML-WTPAVHSTSA-N
XLogP1.13
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile 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

(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-en-1-ol
CID 131235695
[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101109016
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
(4S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-1,3-dioxolane
CID 89090378
3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 72833007
4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
CID 72828688
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243
2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide
CID 15738404
[(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-trimethylsilane
CID 11275935
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile?
The IUPAC name of (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile (CID 45097166) is (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile.
What is the SMILES notation for (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile?
The canonical SMILES for (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile is C=C(C#N)C(O)/C=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile?
The InChIKey is RUVFLXOEQAUCML-WTPAVHSTSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(6-12)10(13)5-4-9-7-14-11(2,3)15-9/h4-5,9-10,13H,1,7H2,2-3H3/b5-4+/t9-,10?/m0/s1.
What are the key properties of (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile?
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile has a molecular weight of 209.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile is sourced from PubChem (CID 45097166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).