7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol

C25H46O3 — CID 22808749

IUPAC7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol
SMILESCCCCC[C@@H](/C=C/[C@H]1CCC[C@@H]1CCCCCCCO)OC1CCCCO1
InChIInChI=1S/C25H46O3/c1-2-3-7-16-24(28-25-17-9-11-21-27-25)19-18-23-15-12-14-22(23)13-8-5-4-6-10-20-26/h18-19,22-26H,2-17,20-21H2,1H3/b19-18+/t22-,23+,24-,25?/m0/s1
InChIKeyJISSHUBFRCVZEY-SDXYGMICSA-N
MW394.64 g/mol
LogP6.78
Rot. Bonds15

About 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol

7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol (PubChem CID 22808749) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol.

Molecular Properties

Compound Name7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol
PubChem CID22808749
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol
SMILESCCCCC[C@@H](/C=C/[C@H]1CCC[C@@H]1CCCCCCCO)OC1CCCCO1
InChIInChI=1S/C25H46O3/c1-2-3-7-16-24(28-25-17-9-11-21-27-25)19-18-23-15-12-14-22(23)13-8-5-4-6-10-20-26/h18-19,22-26H,2-17,20-21H2,1H3/b19-18+/t22-,23+,24-,25?/m0/s1
InChIKeyJISSHUBFRCVZEY-SDXYGMICSA-N
XLogP6.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol?
The IUPAC name of 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol (CID 22808749) is 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol.
What is the SMILES notation for 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol?
The canonical SMILES for 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol is CCCCC[C@@H](/C=C/[C@H]1CCC[C@@H]1CCCCCCCO)OC1CCCCO1.
What is the InChIKey of 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol?
The InChIKey is JISSHUBFRCVZEY-SDXYGMICSA-N. The full InChI is InChI=1S/C25H46O3/c1-2-3-7-16-24(28-25-17-9-11-21-27-25)19-18-23-15-12-14-22(23)13-8-5-4-6-10-20-26/h18-19,22-26H,2-17,20-21H2,1H3/b19-18+/t22-,23+,24-,25?/m0/s1.
What are the key properties of 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol?
7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol has a molecular weight of 394.64 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol is sourced from PubChem (CID 22808749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).