methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate

C24H30O4 — CID 167278284

IUPACmethyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate
SMILESCC/C=C\CC/C=C/C=C\C=C\[C@@H](C=O)CCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-21(20-25)18-19-28-23-16-14-22(15-17-23)24(26)27-2/h4-5,8-17,20-21H,3,6-7,18-19H2,1-2H3/b5-4-,9-8+,11-10-,13-12+/t21-/m1/s1
InChIKeyVARJURUUZWMZNU-NIBPKQGHSA-N
MW382.50 g/mol
LogP5.47
Rot. Bonds13

About methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate

methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate (PubChem CID 167278284) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate
PubChem CID167278284
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namemethyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate
SMILESCC/C=C\CC/C=C/C=C\C=C\[C@@H](C=O)CCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-21(20-25)18-19-28-23-16-14-22(15-17-23)24(26)27-2/h4-5,8-17,20-21H,3,6-7,18-19H2,1-2H3/b5-4-,9-8+,11-10-,13-12+/t21-/m1/s1
InChIKeyVARJURUUZWMZNU-NIBPKQGHSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate?
The IUPAC name of methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate (CID 167278284) is methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate.
What is the SMILES notation for methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate?
The canonical SMILES for methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate is CC/C=C\CC/C=C/C=C\C=C\[C@@H](C=O)CCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate?
The InChIKey is VARJURUUZWMZNU-NIBPKQGHSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-21(20-25)18-19-28-23-16-14-22(15-17-23)24(26)27-2/h4-5,8-17,20-21H,3,6-7,18-19H2,1-2H3/b5-4-,9-8+,11-10-,13-12+/t21-/m1/s1.
What are the key properties of methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate?
methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate has a molecular weight of 382.50 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4E,6Z,8E,12Z)-3-formylpentadeca-4,6,8,12-tetraenoxy]benzoate is sourced from PubChem (CID 167278284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).