(1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol

C19H35FO2 — CID 70514218

IUPAC(1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol
SMILESCCCCC(O)C=C[C@H]1CC[C@H](O)[C@@H]1CCCCCC(C)F
InChIInChI=1S/C19H35FO2/c1-3-4-9-17(21)13-11-16-12-14-19(22)18(16)10-7-5-6-8-15(2)20/h11,13,15-19,21-22H,3-10,12,14H2,1-2H3/t15?,16-,17?,18+,19-/m0/s1
InChIKeyJCLVHWAYXFZDTQ-NQEVIQBJSA-N
MW314.49 g/mol
LogP4.79
Rot. Bonds11

About (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol

(1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol (PubChem CID 70514218) has the molecular formula C19H35FO2 and a molecular weight of 314.49 g/mol. Its IUPAC name is (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol
PubChem CID70514218
Molecular FormulaC19H35FO2
Molecular Weight314.49 g/mol
Exact Mass314.26
IUPAC Name(1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol
SMILESCCCCC(O)C=C[C@H]1CC[C@H](O)[C@@H]1CCCCCC(C)F
InChIInChI=1S/C19H35FO2/c1-3-4-9-17(21)13-11-16-12-14-19(22)18(16)10-7-5-6-8-15(2)20/h11,13,15-19,21-22H,3-10,12,14H2,1-2H3/t15?,16-,17?,18+,19-/m0/s1
InChIKeyJCLVHWAYXFZDTQ-NQEVIQBJSA-N
XLogP4.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol?
The IUPAC name of (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol (CID 70514218) is (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol is CCCCC(O)C=C[C@H]1CC[C@H](O)[C@@H]1CCCCCC(C)F.
What is the InChIKey of (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol?
The InChIKey is JCLVHWAYXFZDTQ-NQEVIQBJSA-N. The full InChI is InChI=1S/C19H35FO2/c1-3-4-9-17(21)13-11-16-12-14-19(22)18(16)10-7-5-6-8-15(2)20/h11,13,15-19,21-22H,3-10,12,14H2,1-2H3/t15?,16-,17?,18+,19-/m0/s1.
What are the key properties of (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol?
(1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol has a molecular weight of 314.49 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(6-fluoroheptyl)-3-(3-hydroxyhept-1-enyl)cyclopentan-1-ol is sourced from PubChem (CID 70514218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).