2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate

C13H23NO6 — CID 89003454

IUPAC2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(C)(CC)C(O)OC
InChIInChI=1S/C13H23NO6/c1-5-10(15)19-8-7-14-12(17)20-9-13(3,6-2)11(16)18-4/h5,11,16H,1,6-9H2,2-4H3,(H,14,17)
InChIKeyGGNQBYDRPJMWPX-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.82
Rot. Bonds9

About 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate

2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 89003454) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate
PubChem CID89003454
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(C)(CC)C(O)OC
InChIInChI=1S/C13H23NO6/c1-5-10(15)19-8-7-14-12(17)20-9-13(3,6-2)11(16)18-4/h5,11,16H,1,6-9H2,2-4H3,(H,14,17)
InChIKeyGGNQBYDRPJMWPX-UHFFFAOYSA-N
XLogP0.82
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate 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

2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate
CID 162475101
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
CID 88854736
2-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate
CID 88968022
1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate
CID 155382195
2-(2-methylpropanoylamino)ethyl prop-2-enoate
CID 45120227
2-[2-(2-methoxyethyldisulfanyl)ethoxycarbonylamino]ethyl prop-2-enoate
CID 139453995
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
2-acetamidoethyl prop-2-enoate
CID 23089005
2-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoylamino]ethyl prop-2-enoate
CID 144910587

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate (CID 89003454) is 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCC(C)(CC)C(O)OC.
What is the InChIKey of 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate?
The InChIKey is GGNQBYDRPJMWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-5-10(15)19-8-7-14-12(17)20-9-13(3,6-2)11(16)18-4/h5,11,16H,1,6-9H2,2-4H3,(H,14,17).
What are the key properties of 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate?
2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 89003454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).