7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene

C16H26O — CID 123752599

IUPAC7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene
SMILESCCCC(CC)OCC1=CC(CC)C=CC=C1
InChIInChI=1S/C16H26O/c1-4-9-16(6-3)17-13-15-11-8-7-10-14(5-2)12-15/h7-8,10-12,14,16H,4-6,9,13H2,1-3H3
InChIKeyLJRPFCKHWURIBF-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.66
Rot. Bonds7

About 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene

7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene (PubChem CID 123752599) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene
PubChem CID123752599
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene
SMILESCCCC(CC)OCC1=CC(CC)C=CC=C1
InChIInChI=1S/C16H26O/c1-4-9-16(6-3)17-13-15-11-8-7-10-14(5-2)12-15/h7-8,10-12,14,16H,4-6,9,13H2,1-3H3
InChIKeyLJRPFCKHWURIBF-UHFFFAOYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene (CID 123752599) is 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene is CCCC(CC)OCC1=CC(CC)C=CC=C1.
What is the InChIKey of 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene?
The InChIKey is LJRPFCKHWURIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-4-9-16(6-3)17-13-15-11-8-7-10-14(5-2)12-15/h7-8,10-12,14,16H,4-6,9,13H2,1-3H3.
What are the key properties of 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene?
7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene has a molecular weight of 234.38 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(hexan-3-yloxymethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123752599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).