trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane

C20H38O — CID 57233115

IUPACtrans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane
SMILESCCCCCCCC[C@H]1CCC[C@@H]1C=CCCCCOC
InChIInChI=1S/C20H38O/c1-3-4-5-6-7-10-14-19-16-13-17-20(19)15-11-8-9-12-18-21-2/h11,15,19-20H,3-10,12-14,16-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyOCZUQVJGSXYWFZ-PMACEKPBSA-N
MW294.52 g/mol
LogP6.53
Rot. Bonds13

About trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane

trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane (PubChem CID 57233115) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane
PubChem CID57233115
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Nametrans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane
SMILESCCCCCCCC[C@H]1CCC[C@@H]1C=CCCCCOC
InChIInChI=1S/C20H38O/c1-3-4-5-6-7-10-14-19-16-13-17-20(19)15-11-8-9-12-18-21-2/h11,15,19-20H,3-10,12-14,16-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyOCZUQVJGSXYWFZ-PMACEKPBSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.53
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-(6-methoxyhex-1-enyl)-2-octylcyclopentane?
The IUPAC name of trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane (CID 57233115) is trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane.
What is the SMILES notation for trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane?
The canonical SMILES for trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane is CCCCCCCC[C@H]1CCC[C@@H]1C=CCCCCOC.
What is the InChIKey of trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane?
The InChIKey is OCZUQVJGSXYWFZ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H38O/c1-3-4-5-6-7-10-14-19-16-13-17-20(19)15-11-8-9-12-18-21-2/h11,15,19-20H,3-10,12-14,16-18H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane?
trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane has a molecular weight of 294.52 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(6-methoxyhex-1-enyl)-2-octylcyclopentane is sourced from PubChem (CID 57233115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).