3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol

C20H38FO3P — CID 20672775

IUPAC3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
SMILESCCCC/C=C/CC1C(O)CC(OP)C1CCC(O)C(F)CCCC
InChIInChI=1S/C20H38FO3P/c1-3-5-7-8-9-10-15-16(20(24-25)14-19(15)23)12-13-18(22)17(21)11-6-4-2/h8-9,15-20,22-23H,3-7,10-14,25H2,1-2H3/b9-8+
InChIKeyCENLPKYCFUKKMI-CMDGGOBGSA-N
MW376.49 g/mol
LogP4.96
Rot. Bonds13

About 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol

3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol (PubChem CID 20672775) has the molecular formula C20H38FO3P and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol.

Molecular Properties

Compound Name3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
PubChem CID20672775
Molecular FormulaC20H38FO3P
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
SMILESCCCC/C=C/CC1C(O)CC(OP)C1CCC(O)C(F)CCCC
InChIInChI=1S/C20H38FO3P/c1-3-5-7-8-9-10-15-16(20(24-25)14-19(15)23)12-13-18(22)17(21)11-6-4-2/h8-9,15-20,22-23H,3-7,10-14,25H2,1-2H3/b9-8+
InChIKeyCENLPKYCFUKKMI-CMDGGOBGSA-N
XLogP4.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.96
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]methanol
CID 59878786
[(1S,2R)-5-fluoro-2-[(Z)-hept-3-enyl]-3-phosphanyloxycyclopentyl]methanol
CID 59878800
(Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59944033
methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate
CID 59944034
(3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
CID 59944040
(3R)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol
CID 59963445
(Z)-7-[(2R)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963456
(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
CID 59963488
[4-fluoro-1-[(1R)-2-[(Z)-hept-2-enyl]-3-hydroxy-5-phosphanyloxycyclopentyl]octan-3-yl]oxy-dimethylsilanylium
CID 90814847
7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91066719
methyl 7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate
CID 91404710
7-[(2R)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91431287

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol?
The IUPAC name of 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol (CID 20672775) is 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol.
What is the SMILES notation for 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol?
The canonical SMILES for 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol is CCCC/C=C/CC1C(O)CC(OP)C1CCC(O)C(F)CCCC.
What is the InChIKey of 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol?
The InChIKey is CENLPKYCFUKKMI-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H38FO3P/c1-3-5-7-8-9-10-15-16(20(24-25)14-19(15)23)12-13-18(22)17(21)11-6-4-2/h8-9,15-20,22-23H,3-7,10-14,25H2,1-2H3/b9-8+.
What are the key properties of 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol?
3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol has a molecular weight of 376.49 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-hydroxyoctyl)-2-[(E)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-ol is sourced from PubChem (CID 20672775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).