(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal

C26H36O4 — CID 164614495

IUPAC(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
SMILESCO[C@H]1OC(=O)C=C1/C=C/C=C(/C=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H36O4/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(19-27)16-9-17-24-18-25(28)30-26(24)29-5/h9-10,12,14,16-19,26H,6-8,11,13,15H2,1-5H3/b17-9+,21-12+,22-14+,23-16+/t26-/m0/s1
InChIKeyFRJKONVBPCHARW-FPZGGODASA-N
MW412.57 g/mol
LogP6.32
Rot. Bonds13

About (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal

(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal (PubChem CID 164614495) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal.

Molecular Properties

Compound Name(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
PubChem CID164614495
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
SMILESCO[C@H]1OC(=O)C=C1/C=C/C=C(/C=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H36O4/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(19-27)16-9-17-24-18-25(28)30-26(24)29-5/h9-10,12,14,16-19,26H,6-8,11,13,15H2,1-5H3/b17-9+,21-12+,22-14+,23-16+/t26-/m0/s1
InChIKeyFRJKONVBPCHARW-FPZGGODASA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal?
The IUPAC name of (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal (CID 164614495) is (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal.
What is the SMILES notation for (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal?
The canonical SMILES for (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal is CO[C@H]1OC(=O)C=C1/C=C/C=C(/C=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal?
The InChIKey is FRJKONVBPCHARW-FPZGGODASA-N. The full InChI is InChI=1S/C26H36O4/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(19-27)16-9-17-24-18-25(28)30-26(24)29-5/h9-10,12,14,16-19,26H,6-8,11,13,15H2,1-5H3/b17-9+,21-12+,22-14+,23-16+/t26-/m0/s1.
What are the key properties of (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal?
(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal has a molecular weight of 412.57 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal is sourced from PubChem (CID 164614495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).