[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate

C23H30O7 — CID 57062287

IUPAC[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate
SMILESC=CCOCC(COC(=O)C=C)(COC(=O)C=C)C(CC=C)(CC=C)OC(=O)C=C
InChIInChI=1S/C23H30O7/c1-7-13-23(14-8-2,30-21(26)12-6)22(16-27-15-9-3,17-28-19(24)10-4)18-29-20(25)11-5/h7-12H,1-6,13-18H2
InChIKeyOOXREKZVZUIOHZ-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.25
Rot. Bonds17

About [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate

[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate (PubChem CID 57062287) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate
PubChem CID57062287
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate
SMILESC=CCOCC(COC(=O)C=C)(COC(=O)C=C)C(CC=C)(CC=C)OC(=O)C=C
InChIInChI=1S/C23H30O7/c1-7-13-23(14-8-2,30-21(26)12-6)22(16-27-15-9-3,17-28-19(24)10-4)18-29-20(25)11-5/h7-12H,1-6,13-18H2
InChIKeyOOXREKZVZUIOHZ-UHFFFAOYSA-N
XLogP3.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate?
The IUPAC name of [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate (CID 57062287) is [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate.
What is the SMILES notation for [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate?
The canonical SMILES for [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate is C=CCOCC(COC(=O)C=C)(COC(=O)C=C)C(CC=C)(CC=C)OC(=O)C=C.
What is the InChIKey of [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate?
The InChIKey is OOXREKZVZUIOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O7/c1-7-13-23(14-8-2,30-21(26)12-6)22(16-27-15-9-3,17-28-19(24)10-4)18-29-20(25)11-5/h7-12H,1-6,13-18H2.
What are the key properties of [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate?
[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 3.25, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-3-prop-2-enylhex-5-enyl] prop-2-enoate is sourced from PubChem (CID 57062287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).