3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene

C22H38O — CID 123622365

IUPAC3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene
SMILESCCC(C)(CC)OCCC(CC)(CC)C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C22H38O/c1-8-21(7,9-2)23-18-17-22(10-3,11-4)19-13-12-15-20(5,6)16-14-19/h12-16H,8-11,17-18H2,1-7H3
InChIKeyAJSGJGADSILEMH-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.86
Rot. Bonds9

About 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene

3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 123622365) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene
PubChem CID123622365
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene
SMILESCCC(C)(CC)OCCC(CC)(CC)C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C22H38O/c1-8-21(7,9-2)23-18-17-22(10-3,11-4)19-13-12-15-20(5,6)16-14-19/h12-16H,8-11,17-18H2,1-7H3
InChIKeyAJSGJGADSILEMH-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene (CID 123622365) is 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene is CCC(C)(CC)OCCC(CC)(CC)C1=CC=CC(C)(C)C=C1.
What is the InChIKey of 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is AJSGJGADSILEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-8-21(7,9-2)23-18-17-22(10-3,11-4)19-13-12-15-20(5,6)16-14-19/h12-16H,8-11,17-18H2,1-7H3.
What are the key properties of 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene?
3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 318.55 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]-7,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123622365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).