[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate

C18H30O8 — CID 57242154

IUPAC[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)C=CC
InChIInChI=1S/C18H30O8/c1-3-7-17(21)25-13-15(19)11-23-9-5-6-10-24-12-16(20)14-26-18(22)8-4-2/h3-4,7-8,15-16,19-20H,5-6,9-14H2,1-2H3
InChIKeyZRNWKJAYWLAOLE-UHFFFAOYSA-N
MW374.43 g/mol
LogP0.76
Rot. Bonds15

About [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate

[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate (PubChem CID 57242154) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
PubChem CID57242154
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)C=CC
InChIInChI=1S/C18H30O8/c1-3-7-17(21)25-13-15(19)11-23-9-5-6-10-24-12-16(20)14-26-18(22)8-4-2/h3-4,7-8,15-16,19-20H,5-6,9-14H2,1-2H3
InChIKeyZRNWKJAYWLAOLE-UHFFFAOYSA-N
XLogP0.76
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[3-(3-but-2-enoyloxy-2-hydroxypropoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 123160039
[3-[3-bis(trimethylsilyloxy)silylpropoxy]-2-hydroxypropyl] but-2-enoate
CID 123192869
[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-[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-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)propoxy]-2-hydroxypropyl] but-2-enoate
CID 57016546
[2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate
CID 141469644
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
[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
[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
[2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate
CID 141469611

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate (CID 57242154) is [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate is CC=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)C=CC.
What is the InChIKey of [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate?
The InChIKey is ZRNWKJAYWLAOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-3-7-17(21)25-13-15(19)11-23-9-5-6-10-24-12-16(20)14-26-18(22)8-4-2/h3-4,7-8,15-16,19-20H,5-6,9-14H2,1-2H3.
What are the key properties of [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate?
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate has a molecular weight of 374.43 g/mol, XLogP of 0.76, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 57242154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).