(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal

C26H36O3 — CID 87444077

IUPAC(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal
SMILESCOC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O
InChIInChI=1S/C26H36O3/c1-21(12-8-9-13-23(3)20-27)14-10-15-22(2)16-11-17-24(4)25(28)18-19-26(5,6)29-7/h8-17,20H,18-19H2,1-7H3/b9-8+,14-10+,16-11+,21-12+,22-15+,23-13+,24-17+
InChIKeyUPQWPKXSLBUERR-IATSONSVSA-N
MW396.57 g/mol
LogP6.41
Rot. Bonds12

About (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal

(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal (PubChem CID 87444077) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal
PubChem CID87444077
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal
SMILESCOC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O
InChIInChI=1S/C26H36O3/c1-21(12-8-9-13-23(3)20-27)14-10-15-22(2)16-11-17-24(4)25(28)18-19-26(5,6)29-7/h8-17,20H,18-19H2,1-7H3/b9-8+,14-10+,16-11+,21-12+,22-15+,23-13+,24-17+
InChIKeyUPQWPKXSLBUERR-IATSONSVSA-N
XLogP6.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal (CID 87444077) is (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal is COC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal?
The InChIKey is UPQWPKXSLBUERR-IATSONSVSA-N. The full InChI is InChI=1S/C26H36O3/c1-21(12-8-9-13-23(3)20-27)14-10-15-22(2)16-11-17-24(4)25(28)18-19-26(5,6)29-7/h8-17,20H,18-19H2,1-7H3/b9-8+,14-10+,16-11+,21-12+,22-15+,23-13+,24-17+.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal?
(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal has a molecular weight of 396.57 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal is sourced from PubChem (CID 87444077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).