[2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate

C32H56O8 — CID 54269185

IUPAC[2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate
SMILESC=CC(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C32H56O8/c1-8-15-18-25(11-4)29(34)38-22-32(21-37-28(33)14-7,23-39-30(35)26(12-5)19-16-9-2)24-40-31(36)27(13-6)20-17-10-3/h14,25-27H,7-13,15-24H2,1-6H3
InChIKeyRIYDCCNKLHKKMI-UHFFFAOYSA-N
MW568.79 g/mol
LogP6.98
Rot. Bonds24

About [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate

[2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate (PubChem CID 54269185) has the molecular formula C32H56O8 and a molecular weight of 568.79 g/mol. Its IUPAC name is [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate
PubChem CID54269185
Molecular FormulaC32H56O8
Molecular Weight568.79 g/mol
Exact Mass568.40
IUPAC Name[2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate
SMILESC=CC(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C32H56O8/c1-8-15-18-25(11-4)29(34)38-22-32(21-37-28(33)14-7,23-39-30(35)26(12-5)19-16-9-2)24-40-31(36)27(13-6)20-17-10-3/h14,25-27H,7-13,15-24H2,1-6H3
InChIKeyRIYDCCNKLHKKMI-UHFFFAOYSA-N
XLogP6.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate?
The IUPAC name of [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate (CID 54269185) is [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate.
What is the SMILES notation for [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate?
The canonical SMILES for [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate is C=CC(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC.
What is the InChIKey of [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate?
The InChIKey is RIYDCCNKLHKKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O8/c1-8-15-18-25(11-4)29(34)38-22-32(21-37-28(33)14-7,23-39-30(35)26(12-5)19-16-9-2)24-40-31(36)27(13-6)20-17-10-3/h14,25-27H,7-13,15-24H2,1-6H3.
What are the key properties of [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate?
[2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate has a molecular weight of 568.79 g/mol, XLogP of 6.98, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(2-ethylhexanoyloxymethyl)-3-prop-2-enoyloxypropyl] 2-ethylhexanoate is sourced from PubChem (CID 54269185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).