trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane

C22H42O — CID 70572668

IUPACtrans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CCCCCCCOCC
InChIInChI=1S/C22H42O/c1-3-5-6-7-9-12-16-21-18-15-19-22(21)17-13-10-8-11-14-20-23-4-2/h12,16,21-22H,3-11,13-15,17-20H2,1-2H3/t21-,22-/m0/s1
InChIKeyQYRRKVCOOSFCBI-VXKWHMMOSA-N
MW322.58 g/mol
LogP7.31
Rot. Bonds15

About trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane

trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane (PubChem CID 70572668) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane
PubChem CID70572668
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Nametrans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CCCCCCCOCC
InChIInChI=1S/C22H42O/c1-3-5-6-7-9-12-16-21-18-15-19-22(21)17-13-10-8-11-14-20-23-4-2/h12,16,21-22H,3-11,13-15,17-20H2,1-2H3/t21-,22-/m0/s1
InChIKeyQYRRKVCOOSFCBI-VXKWHMMOSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane?
The IUPAC name of trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane (CID 70572668) is trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane.
What is the SMILES notation for trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane?
The canonical SMILES for trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane is CCCCCCC=C[C@H]1CCC[C@@H]1CCCCCCCOCC.
What is the InChIKey of trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane?
The InChIKey is QYRRKVCOOSFCBI-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H42O/c1-3-5-6-7-9-12-16-21-18-15-19-22(21)17-13-10-8-11-14-20-23-4-2/h12,16,21-22H,3-11,13-15,17-20H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane?
trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane has a molecular weight of 322.58 g/mol, XLogP of 7.31, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(7-ethoxyheptyl)-2-oct-1-enylcyclopentane is sourced from PubChem (CID 70572668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).