(1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol

C20H34O — CID 88720075

IUPAC(1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol
SMILESCCCCCCCC[C@H]1CCC[C@@H]1C/C=C/C=C/C=C/O
InChIInChI=1S/C20H34O/c1-2-3-4-5-7-10-14-19-16-13-17-20(19)15-11-8-6-9-12-18-21/h6,8-9,11-12,18-21H,2-5,7,10,13-17H2,1H3/b9-6+,11-8+,18-12+/t19-,20-/m0/s1
InChIKeyPSLLIOASIVGJTO-SZHBJVSKSA-N
MW290.49 g/mol
LogP6.73
Rot. Bonds11

About (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol

(1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol (PubChem CID 88720075) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol
PubChem CID88720075
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol
SMILESCCCCCCCC[C@H]1CCC[C@@H]1C/C=C/C=C/C=C/O
InChIInChI=1S/C20H34O/c1-2-3-4-5-7-10-14-19-16-13-17-20(19)15-11-8-6-9-12-18-21/h6,8-9,11-12,18-21H,2-5,7,10,13-17H2,1H3/b9-6+,11-8+,18-12+/t19-,20-/m0/s1
InChIKeyPSLLIOASIVGJTO-SZHBJVSKSA-N
XLogP6.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol with MolForge

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Related Compounds

1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
1-pentyl-2-propylcyclopentane
CID 549948
8-[(1S,2S)-2-octylcyclopentyl]oct-2-en-1-ol
CID 54030734
(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol
CID 154376350
trans-(1R,2S)-2-hexylcyclopentan-1-ol
CID 10797255
cis-(1S,2S)-2-hexylcyclopentan-1-ol
CID 10654739
(1E,3E,5E,7Z,9Z,11E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 87558928
(1E,3E,5E)-pentadeca-1,3,5-trien-1-ol
CID 18352229

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol?
The IUPAC name of (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol (CID 88720075) is (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol.
What is the SMILES notation for (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol?
The canonical SMILES for (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol is CCCCCCCC[C@H]1CCC[C@@H]1C/C=C/C=C/C=C/O.
What is the InChIKey of (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol?
The InChIKey is PSLLIOASIVGJTO-SZHBJVSKSA-N. The full InChI is InChI=1S/C20H34O/c1-2-3-4-5-7-10-14-19-16-13-17-20(19)15-11-8-6-9-12-18-21/h6,8-9,11-12,18-21H,2-5,7,10,13-17H2,1H3/b9-6+,11-8+,18-12+/t19-,20-/m0/s1.
What are the key properties of (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol?
(1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol has a molecular weight of 290.49 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-7-[(1R,2S)-2-octylcyclopentyl]hepta-1,3,5-trien-1-ol is sourced from PubChem (CID 88720075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).