(1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol

C21H36F2O3 — CID 90292049

IUPAC(1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol
SMILESC/C=C\C[C@@H]1[C@@H](/C=C/C(O)C(F)(F)CCCC)[C@H](OCCCC)C[C@@H]1O
InChIInChI=1S/C21H36F2O3/c1-4-7-10-16-17(19(15-18(16)24)26-14-9-6-3)11-12-20(25)21(22,23)13-8-5-2/h4,7,11-12,16-20,24-25H,5-6,8-10,13-15H2,1-3H3/b7-4-,12-11+/t16-,17-,18+,19-,20?/m1/s1
InChIKeyIQRBNUBZVNFTLY-OOIHBXSSSA-N
MW374.51 g/mol
LogP4.88
Rot. Bonds12

About (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol

(1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol (PubChem CID 90292049) has the molecular formula C21H36F2O3 and a molecular weight of 374.51 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol
PubChem CID90292049
Molecular FormulaC21H36F2O3
Molecular Weight374.51 g/mol
Exact Mass374.26
IUPAC Name(1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol
SMILESC/C=C\C[C@@H]1[C@@H](/C=C/C(O)C(F)(F)CCCC)[C@H](OCCCC)C[C@@H]1O
InChIInChI=1S/C21H36F2O3/c1-4-7-10-16-17(19(15-18(16)24)26-14-9-6-3)11-12-20(25)21(22,23)13-8-5-2/h4,7,11-12,16-20,24-25H,5-6,8-10,13-15H2,1-3H3/b7-4-,12-11+/t16-,17-,18+,19-,20?/m1/s1
InChIKeyIQRBNUBZVNFTLY-OOIHBXSSSA-N
XLogP4.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
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 (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol?
The IUPAC name of (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol (CID 90292049) is (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol is C/C=C\C[C@@H]1[C@@H](/C=C/C(O)C(F)(F)CCCC)[C@H](OCCCC)C[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol?
The InChIKey is IQRBNUBZVNFTLY-OOIHBXSSSA-N. The full InChI is InChI=1S/C21H36F2O3/c1-4-7-10-16-17(19(15-18(16)24)26-14-9-6-3)11-12-20(25)21(22,23)13-8-5-2/h4,7,11-12,16-20,24-25H,5-6,8-10,13-15H2,1-3H3/b7-4-,12-11+/t16-,17-,18+,19-,20?/m1/s1.
What are the key properties of (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol?
(1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol has a molecular weight of 374.51 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-2-[(Z)-but-2-enyl]-4-butoxy-3-[(E)-4,4-difluoro-3-hydroxyoct-1-enyl]cyclopentan-1-ol is sourced from PubChem (CID 90292049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).