[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate

C17H29NO6 — CID 141067910

IUPAC[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)CN(CC(O)COC(=O)C=CC)C(C)C
InChIInChI=1S/C17H29NO6/c1-5-7-16(21)23-11-14(19)9-18(13(3)4)10-15(20)12-24-17(22)8-6-2/h5-8,13-15,19-20H,9-12H2,1-4H3
InChIKeyWZYWNHOFTTWPHW-UHFFFAOYSA-N
MW343.42 g/mol
LogP0.66
Rot. Bonds11

About [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate

[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate (PubChem CID 141067910) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
PubChem CID141067910
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)CN(CC(O)COC(=O)C=CC)C(C)C
InChIInChI=1S/C17H29NO6/c1-5-7-16(21)23-11-14(19)9-18(13(3)4)10-15(20)12-24-17(22)8-6-2/h5-8,13-15,19-20H,9-12H2,1-4H3
InChIKeyWZYWNHOFTTWPHW-UHFFFAOYSA-N
XLogP0.66
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
CID 141239684
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
[3-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)propoxy]-2-hydroxypropyl] but-2-enoate
CID 57016546
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
CID 141251217
bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate
CID 88505446
[3-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]methyl]-2-[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469584
3-methylbutyl (Z)-but-2-enoate
CID 93481892
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate
CID 174870803

Frequently Asked Questions

What is the IUPAC name of [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate (CID 141067910) is [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)CN(CC(O)COC(=O)C=CC)C(C)C.
What is the InChIKey of [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate?
The InChIKey is WZYWNHOFTTWPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-5-7-16(21)23-11-14(19)9-18(13(3)4)10-15(20)12-24-17(22)8-6-2/h5-8,13-15,19-20H,9-12H2,1-4H3.
What are the key properties of [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate?
[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate has a molecular weight of 343.42 g/mol, XLogP of 0.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 141067910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).