2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal

C30H46O2 — CID 10527015

About 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal

2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal (PubChem CID 10527015) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal
• PubChem CID: 10527015
• Molecular Formula: C30H46O2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.35
• IUPAC Name: 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal
• SMILES: C=C(C=O)C1CC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
• InChI: InChI=1S/C30H46O2/c1-24(2)12-9-15-27(5)17-10-16-25(3)13-7-8-14-26(4)18-11-19-29-20-21-30(32-23-29)28(6)22-31/h12-14,17,19,22,30H,6-11,15-16,18,20-21,23H2,1-5H3/b25-13+,26-14+,27-17+,29-19-
• InChIKey: MGMHHTJRNASBJX-NUEMKZLKSA-N
• XLogP: 8.77
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal?

The IUPAC name of 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal (CID 10527015) is 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal.

What is the SMILES notation for 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal?

The canonical SMILES for 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal is C=C(C=O)C1CC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1.

What is the InChIKey of 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal?

The InChIKey is MGMHHTJRNASBJX-NUEMKZLKSA-N. The full InChI is InChI=1S/C30H46O2/c1-24(2)12-9-15-27(5)17-10-16-25(3)13-7-8-14-26(4)18-11-19-29-20-21-30(32-23-29)28(6)22-31/h12-14,17,19,22,30H,6-11,15-16,18,20-21,23H2,1-5H3/b25-13+,26-14+,27-17+,29-19-.

What are the key properties of 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal?

2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal has a molecular weight of 438.70 g/mol, XLogP of 8.77, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4E,8E,12E)-4,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenylidene]oxan-2-yl]prop-2-enal is sourced from PubChem (CID 10527015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).