7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol

C25H44O3 — CID 154152557

IUPAC7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCC=CC=C(O)OC1CCCCO1
InChIInChI=1S/C25H44O3/c1-2-3-4-5-6-9-15-22-17-14-18-23(22)16-10-7-8-11-19-24(26)28-25-20-12-13-21-27-25/h8,11,19,22-23,25-26H,2-7,9-10,12-18,20-21H2,1H3/t22-,23-,25?/m0/s1
InChIKeyUXGJTLJRETWOMF-REQUTJCGSA-N
MW392.62 g/mol
LogP7.82
Rot. Bonds14

About 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol

7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol (PubChem CID 154152557) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol.

Molecular Properties

Compound Name7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol
PubChem CID154152557
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCC=CC=C(O)OC1CCCCO1
InChIInChI=1S/C25H44O3/c1-2-3-4-5-6-9-15-22-17-14-18-23(22)16-10-7-8-11-19-24(26)28-25-20-12-13-21-27-25/h8,11,19,22-23,25-26H,2-7,9-10,12-18,20-21H2,1H3/t22-,23-,25?/m0/s1
InChIKeyUXGJTLJRETWOMF-REQUTJCGSA-N
XLogP7.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423
2-[(E)-dec-3-enoxy]oxane
CID 15649194
2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558
8-[(1S,2S)-2-octylcyclopentyl]oct-2-en-1-ol
CID 54030734
3-(oxan-2-yloxy)tetradec-2-enal
CID 173358094
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
oxan-2-yl octanoate
CID 23405562

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol?
The IUPAC name of 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol (CID 154152557) is 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol.
What is the SMILES notation for 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol?
The canonical SMILES for 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol is CCCCCCCC[C@H]1CCC[C@@H]1CCCC=CC=C(O)OC1CCCCO1.
What is the InChIKey of 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol?
The InChIKey is UXGJTLJRETWOMF-REQUTJCGSA-N. The full InChI is InChI=1S/C25H44O3/c1-2-3-4-5-6-9-15-22-17-14-18-23(22)16-10-7-8-11-19-24(26)28-25-20-12-13-21-27-25/h8,11,19,22-23,25-26H,2-7,9-10,12-18,20-21H2,1H3/t22-,23-,25?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol?
7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol has a molecular weight of 392.62 g/mol, XLogP of 7.82, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol is sourced from PubChem (CID 154152557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).