ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate

C20H28O3 — CID 102457391

IUPACethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
SMILESCCOC(=O)C(O)(C/C=C(\C)CCC=C(C)C)c1ccccc1
InChIInChI=1S/C20H28O3/c1-5-23-19(21)20(22,18-12-7-6-8-13-18)15-14-17(4)11-9-10-16(2)3/h6-8,10,12-14,22H,5,9,11,15H2,1-4H3/b17-14+
InChIKeyPNQFHCNRWNQQIQ-SAPNQHFASA-N
MW316.44 g/mol
LogP4.52
Rot. Bonds8

About ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate

ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate (PubChem CID 102457391) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate.

Molecular Properties

Compound Nameethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
PubChem CID102457391
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Nameethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
SMILESCCOC(=O)C(O)(C/C=C(\C)CCC=C(C)C)c1ccccc1
InChIInChI=1S/C20H28O3/c1-5-23-19(21)20(22,18-12-7-6-8-13-18)15-14-17(4)11-9-10-16(2)3/h6-8,10,12-14,22H,5,9,11,15H2,1-4H3/b17-14+
InChIKeyPNQFHCNRWNQQIQ-SAPNQHFASA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate?
The IUPAC name of ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate (CID 102457391) is ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate.
What is the SMILES notation for ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate?
The canonical SMILES for ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate is CCOC(=O)C(O)(C/C=C(\C)CCC=C(C)C)c1ccccc1.
What is the InChIKey of ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate?
The InChIKey is PNQFHCNRWNQQIQ-SAPNQHFASA-N. The full InChI is InChI=1S/C20H28O3/c1-5-23-19(21)20(22,18-12-7-6-8-13-18)15-14-17(4)11-9-10-16(2)3/h6-8,10,12-14,22H,5,9,11,15H2,1-4H3/b17-14+.
What are the key properties of ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate?
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate has a molecular weight of 316.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate is sourced from PubChem (CID 102457391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).