[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate

C20H35NO9 — CID 123668303

IUPAC[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCCCCOCC(O)COC(C)=O)OC(=O)NCCCC
InChIInChI=1S/C20H35NO9/c1-4-6-9-21-20(25)30-18(15-29-19(24)5-2)14-27-11-8-7-10-26-12-17(23)13-28-16(3)22/h5,17-18,23H,2,4,6-15H2,1,3H3,(H,21,25)
InChIKeyZBPZYJRMAFPVQB-UHFFFAOYSA-N
MW433.50 g/mol
LogP1.35
Rot. Bonds18

About [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate

[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate (PubChem CID 123668303) has the molecular formula C20H35NO9 and a molecular weight of 433.50 g/mol. Its IUPAC name is [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate
PubChem CID123668303
Molecular FormulaC20H35NO9
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCCCCOCC(O)COC(C)=O)OC(=O)NCCCC
InChIInChI=1S/C20H35NO9/c1-4-6-9-21-20(25)30-18(15-29-19(24)5-2)14-27-11-8-7-10-26-12-17(23)13-28-16(3)22/h5,17-18,23H,2,4,6-15H2,1,3H3,(H,21,25)
InChIKeyZBPZYJRMAFPVQB-UHFFFAOYSA-N
XLogP1.35
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 51.35
H-Bond Donors ≤ 52
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

tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl 2-methylprop-2-enoate);tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate)
CID 160716553
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
[3-prop-2-enoyloxy-2-(3-trimethoxysilylpropylcarbamoyloxy)propyl] prop-2-enoate
CID 59812257
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
CID 100993554
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
[1-acetyloxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propan-2-yl] prop-2-enoate;[2-acetyloxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl] prop-2-enoate
CID 159523773
4-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] butanedioate;4-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[2-(3-prop-2-enoyloxypropylcarbamoyloxy)-3-(3-trimethoxysilylpropoxy)propyl] butanedioate;3-isocyanatopropyl prop-2-enoate
CID 159808545
[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl] prop-2-enoate;methane
CID 158252465
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 20749610

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate?
The IUPAC name of [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate (CID 123668303) is [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate.
What is the SMILES notation for [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate?
The canonical SMILES for [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate is C=CC(=O)OCC(COCCCCOCC(O)COC(C)=O)OC(=O)NCCCC.
What is the InChIKey of [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate?
The InChIKey is ZBPZYJRMAFPVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO9/c1-4-6-9-21-20(25)30-18(15-29-19(24)5-2)14-27-11-8-7-10-26-12-17(23)13-28-16(3)22/h5,17-18,23H,2,4,6-15H2,1,3H3,(H,21,25).
What are the key properties of [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate?
[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate has a molecular weight of 433.50 g/mol, XLogP of 1.35, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate is sourced from PubChem (CID 123668303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).