1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate

C17H27NO5 — CID 143811804

IUPAC1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate
SMILESC=CC1=C(C=C)OCN(C(C)C(=O)OC(C)OCCCCO)C1
InChIInChI=1S/C17H27NO5/c1-5-15-11-18(12-22-16(15)6-2)13(3)17(20)23-14(4)21-10-8-7-9-19/h5-6,13-14,19H,1-2,7-12H2,3-4H3
InChIKeyGFOLLJMJGYOWHZ-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.97
Rot. Bonds10

About 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate

1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate (PubChem CID 143811804) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate.

Molecular Properties

Compound Name1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate
PubChem CID143811804
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate
SMILESC=CC1=C(C=C)OCN(C(C)C(=O)OC(C)OCCCCO)C1
InChIInChI=1S/C17H27NO5/c1-5-15-11-18(12-22-16(15)6-2)13(3)17(20)23-14(4)21-10-8-7-9-19/h5-6,13-14,19H,1-2,7-12H2,3-4H3
InChIKeyGFOLLJMJGYOWHZ-UHFFFAOYSA-N
XLogP1.97
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
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'}

Analyze 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate 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

1-[4-[1-[(E)-3-phenylprop-2-enoyl]oxyethoxy]butoxy]ethyl 2-(2,4-dihydro-1,3-benzoxazin-3-yl)propanoate
CID 89174464
ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate
CID 145188833
1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate
CID 143811808
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
CID 87519780
2-[1-[5-[1-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]ethoxy]ethyl prop-2-enoate
CID 140791658
1-butoxyethyl 2-(furan-3-yl)-2-hydroxyacetate
CID 70377808
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
1-[4-[1-(4-cyano-4-phosphanylpentanoyl)oxyethoxy]butoxy]ethyl 4-cyano-4-phosphanylpentanoate
CID 88884330
19-hydroxynonadecyl prop-2-enoate
CID 20625688
4-[(Z)-pent-3-en-2-yl]oxybutan-1-ol
CID 143115873

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate?
The IUPAC name of 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate (CID 143811804) is 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate.
What is the SMILES notation for 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate?
The canonical SMILES for 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate is C=CC1=C(C=C)OCN(C(C)C(=O)OC(C)OCCCCO)C1.
What is the InChIKey of 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate?
The InChIKey is GFOLLJMJGYOWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-15-11-18(12-22-16(15)6-2)13(3)17(20)23-14(4)21-10-8-7-9-19/h5-6,13-14,19H,1-2,7-12H2,3-4H3.
What are the key properties of 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate?
1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate has a molecular weight of 325.41 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutoxy)ethyl 2-[5,6-bis(ethenyl)-2,4-dihydro-1,3-oxazin-3-yl]propanoate is sourced from PubChem (CID 143811804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).