2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate

C22H27NO5 — CID 130305120

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)/C(C#N)=C/C=C/c1cc(C)ccc1CO
InChIInChI=1S/C22H27NO5/c1-5-22(3,4)21(26)28-12-11-27-20(25)18(14-23)8-6-7-17-13-16(2)9-10-19(17)15-24/h6-10,13,24H,5,11-12,15H2,1-4H3/b7-6+,18-8+
InChIKeyNZVSVTJELTUTMD-DSKQRQMOSA-N
MW385.46 g/mol
LogP3.47
Rot. Bonds9

About 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate

2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate (PubChem CID 130305120) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate
PubChem CID130305120
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)/C(C#N)=C/C=C/c1cc(C)ccc1CO
InChIInChI=1S/C22H27NO5/c1-5-22(3,4)21(26)28-12-11-27-20(25)18(14-23)8-6-7-17-13-16(2)9-10-19(17)15-24/h6-10,13,24H,5,11-12,15H2,1-4H3/b7-6+,18-8+
InChIKeyNZVSVTJELTUTMD-DSKQRQMOSA-N
XLogP3.47
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate 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

ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542
2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate
CID 118042291
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
CID 54267991
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760874
ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865890
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 92908934
ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 2780227

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate (CID 130305120) is 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate is CCC(C)(C)C(=O)OCCOC(=O)/C(C#N)=C/C=C/c1cc(C)ccc1CO.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate?
The InChIKey is NZVSVTJELTUTMD-DSKQRQMOSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-22(3,4)21(26)28-12-11-27-20(25)18(14-23)8-6-7-17-13-16(2)9-10-19(17)15-24/h6-10,13,24H,5,11-12,15H2,1-4H3/b7-6+,18-8+.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate?
2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate has a molecular weight of 385.46 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate is sourced from PubChem (CID 130305120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).