[(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate

C20H28O8 — CID 134840188

IUPAC[(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate
SMILESC=CC[C@H](/C=C/C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)OC(C)=O)OC(=O)C=C
InChIInChI=1S/C20H28O8/c1-7-10-17(28-19(24)8-2)11-9-12-18(26-15(5)22)20(27-16(6)23)13(3)25-14(4)21/h7-9,11,13,17-18,20H,1-2,10,12H2,3-6H3/b11-9+/t13-,17-,18-,20-/m1/s1
InChIKeyMHKPTQCAGHEVBR-XLBJJTSDSA-N
MW396.44 g/mol
LogP2.42
Rot. Bonds12

About [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate

[(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate (PubChem CID 134840188) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate
PubChem CID134840188
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name[(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate
SMILESC=CC[C@H](/C=C/C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)OC(C)=O)OC(=O)C=C
InChIInChI=1S/C20H28O8/c1-7-10-17(28-19(24)8-2)11-9-12-18(26-15(5)22)20(27-16(6)23)13(3)25-14(4)21/h7-9,11,13,17-18,20H,1-2,10,12H2,3-6H3/b11-9+/t13-,17-,18-,20-/m1/s1
InChIKeyMHKPTQCAGHEVBR-XLBJJTSDSA-N
XLogP2.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate?
The IUPAC name of [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate (CID 134840188) is [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate.
What is the SMILES notation for [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate?
The canonical SMILES for [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate is C=CC[C@H](/C=C/C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)OC(C)=O)OC(=O)C=C.
What is the InChIKey of [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate?
The InChIKey is MHKPTQCAGHEVBR-XLBJJTSDSA-N. The full InChI is InChI=1S/C20H28O8/c1-7-10-17(28-19(24)8-2)11-9-12-18(26-15(5)22)20(27-16(6)23)13(3)25-14(4)21/h7-9,11,13,17-18,20H,1-2,10,12H2,3-6H3/b11-9+/t13-,17-,18-,20-/m1/s1.
What are the key properties of [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate?
[(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 2.42, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5E,8R,9R,10R)-8,9,10-triacetyloxyundeca-1,5-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 134840188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).