2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate

C18H28N2O9 — CID 162475101

IUPAC2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(CC)(CO)COC(=O)NCCOC(=O)C=C
InChIInChI=1S/C18H28N2O9/c1-4-14(22)26-9-7-19-16(24)28-12-18(6-3,11-21)13-29-17(25)20-8-10-27-15(23)5-2/h4-5,21H,1-2,6-13H2,3H3,(H,19,24)(H,20,25)
InChIKeyNGDCXBKIHNJCRZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.29
Rot. Bonds14

About 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate

2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 162475101) has the molecular formula C18H28N2O9 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate
PubChem CID162475101
Molecular FormulaC18H28N2O9
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(CC)(CO)COC(=O)NCCOC(=O)C=C
InChIInChI=1S/C18H28N2O9/c1-4-14(22)26-9-7-19-16(24)28-12-18(6-3,11-21)13-29-17(25)20-8-10-27-15(23)5-2/h4-5,21H,1-2,6-13H2,3H3,(H,19,24)(H,20,25)
InChIKeyNGDCXBKIHNJCRZ-UHFFFAOYSA-N
XLogP0.29
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 170013040
2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate
CID 89003454
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate
CID 59372722
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-acetamidoethyl prop-2-enoate
CID 23089005
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
2-[(1,3-dihydroxy-2-methylpropan-2-yl)carbamoylamino]ethyl prop-2-enoate
CID 144910587
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
CID 88854736
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-acetamidoethyl prop-2-enoate;ethane
CID 158515563

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate (CID 162475101) is 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCC(CC)(CO)COC(=O)NCCOC(=O)C=C.
What is the InChIKey of 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate?
The InChIKey is NGDCXBKIHNJCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O9/c1-4-14(22)26-9-7-19-16(24)28-12-18(6-3,11-21)13-29-17(25)20-8-10-27-15(23)5-2/h4-5,21H,1-2,6-13H2,3H3,(H,19,24)(H,20,25).
What are the key properties of 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate?
2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate has a molecular weight of 416.43 g/mol, XLogP of 0.29, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 162475101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).