[2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate

C34H48O15 — CID 58570177

IUPAC[2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CC)(COC(=O)C=C)COC(=O)CC
InChIInChI=1S/C34H48O15/c1-7-26(35)43-17-15-13-14-16-32(41)49-25-34(23-47-30(39)11-5,24-48-31(40)12-6)19-42-18-33(20-44-27(36)8-2,21-45-28(37)9-3)22-46-29(38)10-4/h7-9,11H,1-3,5,10,12-25H2,4,6H3
InChIKeyDYPGDIYKHPLETD-UHFFFAOYSA-N
MW696.74 g/mol
LogP2.90
Rot. Bonds28

About [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate

[2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate (PubChem CID 58570177) has the molecular formula C34H48O15 and a molecular weight of 696.74 g/mol. Its IUPAC name is [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate
PubChem CID58570177
Molecular FormulaC34H48O15
Molecular Weight696.74 g/mol
Exact Mass696.30
IUPAC Name[2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CC)(COC(=O)C=C)COC(=O)CC
InChIInChI=1S/C34H48O15/c1-7-26(35)43-17-15-13-14-16-32(41)49-25-34(23-47-30(39)11-5,24-48-31(40)12-6)19-42-18-33(20-44-27(36)8-2,21-45-28(37)9-3)22-46-29(38)10-4/h7-9,11H,1-3,5,10,12-25H2,4,6H3
InChIKeyDYPGDIYKHPLETD-UHFFFAOYSA-N
XLogP2.90
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate (CID 58570177) is [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CC)(COC(=O)C=C)COC(=O)CC.
What is the InChIKey of [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate?
The InChIKey is DYPGDIYKHPLETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O15/c1-7-26(35)43-17-15-13-14-16-32(41)49-25-34(23-47-30(39)11-5,24-48-31(40)12-6)19-42-18-33(20-44-27(36)8-2,21-45-28(37)9-3)22-46-29(38)10-4/h7-9,11H,1-3,5,10,12-25H2,4,6H3.
What are the key properties of [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate?
[2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate has a molecular weight of 696.74 g/mol, XLogP of 2.90, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propanoyloxymethyl)-2-[[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 58570177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).