2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol

C15H28O3 — CID 170404938

IUPAC2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol
SMILESCCCCCC/C=C/C1[C@@H](CC(O)O)CC[C@H]1O
InChIInChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-13-12(11-15(17)18)9-10-14(13)16/h7-8,12-18H,2-6,9-11H2,1H3/b8-7+/t12-,13?,14-/m1/s1
InChIKeyUCMCWWNJSTUGQO-RWDIMFNUSA-N
MW256.39 g/mol
LogP2.60
Rot. Bonds8

About 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol

2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol (PubChem CID 170404938) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol
PubChem CID170404938
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol
SMILESCCCCCC/C=C/C1[C@@H](CC(O)O)CC[C@H]1O
InChIInChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-13-12(11-15(17)18)9-10-14(13)16/h7-8,12-18H,2-6,9-11H2,1H3/b8-7+/t12-,13?,14-/m1/s1
InChIKeyUCMCWWNJSTUGQO-RWDIMFNUSA-N
XLogP2.60
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol?
The IUPAC name of 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol (CID 170404938) is 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol.
What is the SMILES notation for 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol?
The canonical SMILES for 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol is CCCCCC/C=C/C1[C@@H](CC(O)O)CC[C@H]1O.
What is the InChIKey of 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol?
The InChIKey is UCMCWWNJSTUGQO-RWDIMFNUSA-N. The full InChI is InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-13-12(11-15(17)18)9-10-14(13)16/h7-8,12-18H,2-6,9-11H2,1H3/b8-7+/t12-,13?,14-/m1/s1.
What are the key properties of 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol?
2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol has a molecular weight of 256.39 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol is sourced from PubChem (CID 170404938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).