(2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal

C28H42O3 — CID 137487488

About (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal

(2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal (PubChem CID 137487488) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal.

Molecular Properties

• Compound Name: (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal
• PubChem CID: 137487488
• Molecular Formula: C28H42O3
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.31
• IUPAC Name: (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal
• SMILES: C/C=C/C1OC(C/C=C/C=C(\C)CC/C=C(C)\C=C\C(C/C=C\C=O)OC)CCC1C
• InChI: InChI=1S/C28H42O3/c1-6-12-28-25(4)19-21-27(31-28)17-8-7-13-23(2)14-11-15-24(3)18-20-26(30-5)16-9-10-22-29/h6-10,12-13,15,18,20,22,25-28H,11,14,16-17,19,21H2,1-5H3/b8-7+,10-9-,12-6+,20-18+,23-13+,24-15-
• InChIKey: WZFPVYONSUDKRB-FYZZNAOASA-N
• XLogP: 7.08
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal?

The IUPAC name of (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal (CID 137487488) is (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal.

What is the SMILES notation for (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal?

The canonical SMILES for (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal is C/C=C/C1OC(C/C=C/C=C(\C)CC/C=C(C)\C=C\C(C/C=C\C=O)OC)CCC1C.

What is the InChIKey of (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal?

The InChIKey is WZFPVYONSUDKRB-FYZZNAOASA-N. The full InChI is InChI=1S/C28H42O3/c1-6-12-28-25(4)19-21-27(31-28)17-8-7-13-23(2)14-11-15-24(3)18-20-26(30-5)16-9-10-22-29/h6-10,12-13,15,18,20,22,25-28H,11,14,16-17,19,21H2,1-5H3/b8-7+,10-9-,12-6+,20-18+,23-13+,24-15-.

What are the key properties of (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal?

(2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal has a molecular weight of 426.64 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,6E,8Z,12E,14E)-5-methoxy-8,12-dimethyl-16-[5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]hexadeca-2,6,8,12,14-pentaenal is sourced from PubChem (CID 137487488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).