2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene

C27H46O — CID 123240434

IUPAC2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene
SMILESCCC(C)(C)CC(C1=CCC=C(COC2(CC)CCCC2)C=C1)C(C)(C)CC
InChIInChI=1S/C27H46O/c1-8-25(4,5)20-24(26(6,7)9-2)23-15-13-14-22(16-17-23)21-28-27(10-3)18-11-12-19-27/h14-17,24H,8-13,18-21H2,1-7H3
InChIKeyYIBQTWKLZCQWLT-UHFFFAOYSA-N
MW386.66 g/mol
LogP8.42
Rot. Bonds10

About 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene

2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene (PubChem CID 123240434) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene
PubChem CID123240434
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene
SMILESCCC(C)(C)CC(C1=CCC=C(COC2(CC)CCCC2)C=C1)C(C)(C)CC
InChIInChI=1S/C27H46O/c1-8-25(4,5)20-24(26(6,7)9-2)23-15-13-14-22(16-17-23)21-28-27(10-3)18-11-12-19-27/h14-17,24H,8-13,18-21H2,1-7H3
InChIKeyYIBQTWKLZCQWLT-UHFFFAOYSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene (CID 123240434) is 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene is CCC(C)(C)CC(C1=CCC=C(COC2(CC)CCCC2)C=C1)C(C)(C)CC.
What is the InChIKey of 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene?
The InChIKey is YIBQTWKLZCQWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O/c1-8-25(4,5)20-24(26(6,7)9-2)23-15-13-14-22(16-17-23)21-28-27(10-3)18-11-12-19-27/h14-17,24H,8-13,18-21H2,1-7H3.
What are the key properties of 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene?
2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene has a molecular weight of 386.66 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylcyclopentyl)oxymethyl]-5-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123240434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).