2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene

C43H66O4 — CID 102269714

About 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene

2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene (PubChem CID 102269714) has the molecular formula C43H66O4 and a molecular weight of 647.00 g/mol. Its IUPAC name is 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene.

Molecular Properties

• Compound Name: 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene
• PubChem CID: 102269714
• Molecular Formula: C43H66O4
• Molecular Weight: 647.00 g/mol
• Exact Mass: 646.50
• IUPAC Name: 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(OC(C)OCC(C)C)c2ccccc2c1OC(C)OCC(C)C
• InChI: InChI=1S/C43H66O4/c1-30(2)18-15-19-33(7)20-16-21-34(8)22-17-23-35(9)26-27-39-36(10)42(46-37(11)44-28-31(3)4)40-24-13-14-25-41(40)43(39)47-38(12)45-29-32(5)6/h13-14,18,20,22,24-26,31-32,37-38H,15-17,19,21,23,27-29H2,1-12H3/b33-20+,34-22+,35-26+
• InChIKey: NRMOBJYHIYVWDI-MEOYHPHLSA-N
• XLogP: 12.63
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.00
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene?

The IUPAC name of 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene (CID 102269714) is 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene.

What is the SMILES notation for 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene?

The canonical SMILES for 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(C)c(OC(C)OCC(C)C)c2ccccc2c1OC(C)OCC(C)C.

What is the InChIKey of 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene?

The InChIKey is NRMOBJYHIYVWDI-MEOYHPHLSA-N. The full InChI is InChI=1S/C43H66O4/c1-30(2)18-15-19-33(7)20-16-21-34(8)22-17-23-35(9)26-27-39-36(10)42(46-37(11)44-28-31(3)4)40-24-13-14-25-41(40)43(39)47-38(12)45-29-32(5)6/h13-14,18,20,22,24-26,31-32,37-38H,15-17,19,21,23,27-29H2,1-12H3/b33-20+,34-22+,35-26+.

What are the key properties of 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene?

2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene has a molecular weight of 647.00 g/mol, XLogP of 12.63, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene is sourced from PubChem (CID 102269714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).