2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate

C9H15NO3 — CID 57245444

IUPAC2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate
SMILESC=CC(N)C=C(C)C(=O)OCCO
InChIInChI=1S/C9H15NO3/c1-3-8(10)6-7(2)9(12)13-5-4-11/h3,6,8,11H,1,4-5,10H2,2H3
InChIKeyZOMBUBGFTBWDCU-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.02
Rot. Bonds5

About 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate

2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate (PubChem CID 57245444) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate
PubChem CID57245444
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate
SMILESC=CC(N)C=C(C)C(=O)OCCO
InChIInChI=1S/C9H15NO3/c1-3-8(10)6-7(2)9(12)13-5-4-11/h3,6,8,11H,1,4-5,10H2,2H3
InChIKeyZOMBUBGFTBWDCU-UHFFFAOYSA-N
XLogP-0.02
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
CID 174472902
2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
CID 175185159
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
2-hydroxyethyl 5-hydroxy-2-methylhept-2-enoate
CID 57211942
buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 88632469
2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
CID 163613282

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate?
The IUPAC name of 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate (CID 57245444) is 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate.
What is the SMILES notation for 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate?
The canonical SMILES for 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate is C=CC(N)C=C(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate?
The InChIKey is ZOMBUBGFTBWDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-8(10)6-7(2)9(12)13-5-4-11/h3,6,8,11H,1,4-5,10H2,2H3.
What are the key properties of 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate?
2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate has a molecular weight of 185.22 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate is sourced from PubChem (CID 57245444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).