(2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal

C31H48O3Si — CID 10480975

About (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal

(2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal (PubChem CID 10480975) has the molecular formula C31H48O3Si and a molecular weight of 496.81 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal
• PubChem CID: 10480975
• Molecular Formula: C31H48O3Si
• Molecular Weight: 496.81 g/mol
• Exact Mass: 496.34
• IUPAC Name: (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal
• SMILES: CC[Si](CC)(CC)O[C@@H]1CC(C)=C(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O)C(C)(C)C1
• InChI: InChI=1S/C31H48O3Si/c1-10-35(11-2,12-3)34-28-20-27(7)29(31(8,9)22-28)21-30(33)26(6)19-15-18-24(4)16-13-14-17-25(5)23-32/h13-19,23,28H,10-12,20-22H2,1-9H3/b14-13+,18-15+,24-16+,25-17+,26-19+/t28-/m1/s1
• InChIKey: KVYOXANHVZRNCO-PMKMTOBYSA-N
• XLogP: 8.62
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.81
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal?

The IUPAC name of (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal (CID 10480975) is (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal.

What is the SMILES notation for (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal?

The canonical SMILES for (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal is CC[Si](CC)(CC)O[C@@H]1CC(C)=C(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O)C(C)(C)C1.

What is the InChIKey of (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal?

The InChIKey is KVYOXANHVZRNCO-PMKMTOBYSA-N. The full InChI is InChI=1S/C31H48O3Si/c1-10-35(11-2,12-3)34-28-20-27(7)29(31(8,9)22-28)21-30(33)26(6)19-15-18-24(4)16-13-14-17-25(5)23-32/h13-19,23,28H,10-12,20-22H2,1-9H3/b14-13+,18-15+,24-16+,25-17+,26-19+/t28-/m1/s1.

What are the key properties of (2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal?

(2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal has a molecular weight of 496.81 g/mol, XLogP of 8.62, 13 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)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal is sourced from PubChem (CID 10480975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).