methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate

C15H20O4 — CID 170990337

IUPACmethyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate
SMILESC/C=C(/C(=O)OC)[C@@H](O)C(C)=CC=CC=CC(C)=O
InChIInChI=1S/C15H20O4/c1-5-13(15(18)19-4)14(17)11(2)9-7-6-8-10-12(3)16/h5-10,14,17H,1-4H3/b7-6?,10-8?,11-9?,13-5+/t14-/m0/s1
InChIKeyWLUHUZOIJYZTBZ-JWQYVVFNSA-N
MW264.32 g/mol
LogP2.11
Rot. Bonds6

About methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate

methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate (PubChem CID 170990337) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate
PubChem CID170990337
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate
SMILESC/C=C(/C(=O)OC)[C@@H](O)C(C)=CC=CC=CC(C)=O
InChIInChI=1S/C15H20O4/c1-5-13(15(18)19-4)14(17)11(2)9-7-6-8-10-12(3)16/h5-10,14,17H,1-4H3/b7-6?,10-8?,11-9?,13-5+/t14-/m0/s1
InChIKeyWLUHUZOIJYZTBZ-JWQYVVFNSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate?
The IUPAC name of methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate (CID 170990337) is methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate.
What is the SMILES notation for methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate?
The canonical SMILES for methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate is C/C=C(/C(=O)OC)[C@@H](O)C(C)=CC=CC=CC(C)=O.
What is the InChIKey of methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate?
The InChIKey is WLUHUZOIJYZTBZ-JWQYVVFNSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-13(15(18)19-4)14(17)11(2)9-7-6-8-10-12(3)16/h5-10,14,17H,1-4H3/b7-6?,10-8?,11-9?,13-5+/t14-/m0/s1.
What are the key properties of methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate?
methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate has a molecular weight of 264.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3S)-2-ethylidene-3-hydroxy-4-methyl-10-oxoundeca-4,6,8-trienoate is sourced from PubChem (CID 170990337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).