1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene

C33H52O2 — CID 118053661

About 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene

1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene (PubChem CID 118053661) has the molecular formula C33H52O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene.

Molecular Properties

• Compound Name: 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
• PubChem CID: 118053661
• Molecular Formula: C33H52O2
• Molecular Weight: 480.78 g/mol
• Exact Mass: 480.40
• IUPAC Name: 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
• SMILES: COc1c(C)c(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(OC)c2ccccc12
• InChI: InChI=1S/C33H52O2/c1-24(2)14-11-15-25(3)16-12-17-26(4)18-13-19-27(5)22-23-29-28(6)32(34-7)30-20-9-10-21-31(30)33(29)35-8/h9-10,20-22,24-26H,11-19,23H2,1-8H3/b27-22+/t25-,26-/m1/s1
• InChIKey: KSMNGEPNRHMKHQ-LGWQWDGZSA-N
• XLogP: 10.09
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.78
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene?

The IUPAC name of 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene (CID 118053661) is 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene.

What is the SMILES notation for 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene?

The canonical SMILES for 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene is COc1c(C)c(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(OC)c2ccccc12.

What is the InChIKey of 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene?

The InChIKey is KSMNGEPNRHMKHQ-LGWQWDGZSA-N. The full InChI is InChI=1S/C33H52O2/c1-24(2)14-11-15-25(3)16-12-17-26(4)18-13-19-27(5)22-23-29-28(6)32(34-7)30-20-9-10-21-31(30)33(29)35-8/h9-10,20-22,24-26H,11-19,23H2,1-8H3/b27-22+/t25-,26-/m1/s1.

What are the key properties of 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene?

1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene has a molecular weight of 480.78 g/mol, XLogP of 10.09, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene is sourced from PubChem (CID 118053661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).