2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate

C9H11NO3 — CID 57201515

IUPAC2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate
SMILESCC(=CC=CC#N)C(=O)OCCO
InChIInChI=1S/C9H11NO3/c1-8(4-2-3-5-10)9(12)13-7-6-11/h2-4,11H,6-7H2,1H3
InChIKeyGCZUXBCJBOKZJT-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.55
Rot. Bonds4

About 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate

2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate (PubChem CID 57201515) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Name2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate
PubChem CID57201515
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate
SMILESCC(=CC=CC#N)C(=O)OCCO
InChIInChI=1S/C9H11NO3/c1-8(4-2-3-5-10)9(12)13-7-6-11/h2-4,11H,6-7H2,1H3
InChIKeyGCZUXBCJBOKZJT-UHFFFAOYSA-N
XLogP0.55
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
CID 174472902
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate
CID 90892829
2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate
CID 57245444
2-hydroxyethyl 5-hydroxy-2-methylhept-2-enoate
CID 57211942

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate?
The IUPAC name of 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate (CID 57201515) is 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate.
What is the SMILES notation for 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate?
The canonical SMILES for 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate is CC(=CC=CC#N)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate?
The InChIKey is GCZUXBCJBOKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-8(4-2-3-5-10)9(12)13-7-6-11/h2-4,11H,6-7H2,1H3.
What are the key properties of 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate?
2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate has a molecular weight of 181.19 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5-cyano-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 57201515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).