4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene

C28H40O3 — CID 123366813

IUPAC4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene
SMILESCOCC1=CC=C(OCCOC2=CCC=C(C(CC(C)(C)C)C(C)(C)C)C=C2)C=C=C1
InChIInChI=1S/C28H40O3/c1-27(2,3)20-26(28(4,5)6)23-11-9-13-25(17-15-23)31-19-18-30-24-12-8-10-22(14-16-24)21-29-7/h10-17,26H,9,18-21H2,1-7H3
InChIKeySULCEWAWHRCGJA-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.07
Rot. Bonds9

About 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene

4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene (PubChem CID 123366813) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene
PubChem CID123366813
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene
SMILESCOCC1=CC=C(OCCOC2=CCC=C(C(CC(C)(C)C)C(C)(C)C)C=C2)C=C=C1
InChIInChI=1S/C28H40O3/c1-27(2,3)20-26(28(4,5)6)23-11-9-13-25(17-15-23)31-19-18-30-24-12-8-10-22(14-16-24)21-29-7/h10-17,26H,9,18-21H2,1-7H3
InChIKeySULCEWAWHRCGJA-UHFFFAOYSA-N
XLogP7.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene?
The IUPAC name of 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene (CID 123366813) is 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene is COCC1=CC=C(OCCOC2=CCC=C(C(CC(C)(C)C)C(C)(C)C)C=C2)C=C=C1.
What is the InChIKey of 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene?
The InChIKey is SULCEWAWHRCGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-27(2,3)20-26(28(4,5)6)23-11-9-13-25(17-15-23)31-19-18-30-24-12-8-10-22(14-16-24)21-29-7/h10-17,26H,9,18-21H2,1-7H3.
What are the key properties of 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene?
4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene has a molecular weight of 424.63 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-7-[2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyethoxy]cyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 123366813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).