pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate

C17H25NO2 — CID 143290658

IUPACpentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate
SMILESCCCC(C)OC(=O)C(C#N)=C(C=C(C)C)C=C(C)C
InChIInChI=1S/C17H25NO2/c1-7-8-14(6)20-17(19)16(11-18)15(9-12(2)3)10-13(4)5/h9-10,14H,7-8H2,1-6H3
InChIKeyPCDMXWSETQHPMA-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.47
Rot. Bonds6

About pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate

pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate (PubChem CID 143290658) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate.

Molecular Properties

Compound Namepentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate
PubChem CID143290658
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namepentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate
SMILESCCCC(C)OC(=O)C(C#N)=C(C=C(C)C)C=C(C)C
InChIInChI=1S/C17H25NO2/c1-7-8-14(6)20-17(19)16(11-18)15(9-12(2)3)10-13(4)5/h9-10,14H,7-8H2,1-6H3
InChIKeyPCDMXWSETQHPMA-UHFFFAOYSA-N
XLogP4.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-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

propan-2-yl (2E)-2-cyano-3,5-dimethylhexa-2,4-dienoate
CID 5381951
pentan-2-yl (E)-2,4-dimethylhex-2-enoate
CID 91749763
azane;pentan-2-yl acetate
CID 174372937
2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
CID 140808149
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
pentan-2-yl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 134229849
methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate
CID 140615200
pentan-2-yl N-methylcarbamate
CID 87800864
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
pentan-2-yl pent-2-enoate
CID 86013956
octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate
CID 121369019

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate?
The IUPAC name of pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate (CID 143290658) is pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate.
What is the SMILES notation for pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate?
The canonical SMILES for pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate is CCCC(C)OC(=O)C(C#N)=C(C=C(C)C)C=C(C)C.
What is the InChIKey of pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate?
The InChIKey is PCDMXWSETQHPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-7-8-14(6)20-17(19)16(11-18)15(9-12(2)3)10-13(4)5/h9-10,14H,7-8H2,1-6H3.
What are the key properties of pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate?
pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate has a molecular weight of 275.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-cyano-5-methyl-3-(2-methylprop-1-enyl)hexa-2,4-dienoate is sourced from PubChem (CID 143290658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).