ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C22H28O3 — CID 6438963

IUPACethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(O)c(C)c1C
InChIInChI=1S/C22H28O3/c1-7-25-22(24)13-16(3)10-8-9-15(2)11-12-20-17(4)14-21(23)19(6)18(20)5/h8-14,23H,7H2,1-6H3/b10-8+,12-11+,15-9+,16-13+
InChIKeyNIOLMQBHFHVZML-PAAZSCCJSA-N
MW340.46 g/mol
LogP5.34
Rot. Bonds6

About ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 6438963) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID6438963
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Nameethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(O)c(C)c1C
InChIInChI=1S/C22H28O3/c1-7-25-22(24)13-16(3)10-8-9-15(2)11-12-20-17(4)14-21(23)19(6)18(20)5/h8-14,23H,7H2,1-6H3/b10-8+,12-11+,15-9+,16-13+
InChIKeyNIOLMQBHFHVZML-PAAZSCCJSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 6438963) is ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(O)c(C)c1C.
What is the InChIKey of ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is NIOLMQBHFHVZML-PAAZSCCJSA-N. The full InChI is InChI=1S/C22H28O3/c1-7-25-22(24)13-16(3)10-8-9-15(2)11-12-20-17(4)14-21(23)19(6)18(20)5/h8-14,23H,7H2,1-6H3/b10-8+,12-11+,15-9+,16-13+.
What are the key properties of ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 340.46 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 6438963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).