propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C22H37FO4 — CID 91182440

IUPACpropyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C22H37FO4/c1-3-14-25-21(24)12-8-6-5-7-11-18-17(4-2)19(23)16-20(18)27-22-13-9-10-15-26-22/h5,7,17-20,22H,3-4,6,8-16H2,1-2H3/b7-5-/t17-,18-,19+,20+,22?/m1/s1
InChIKeyGXJNNRQQTPNMIQ-OOVYLCRXSA-N
MW384.53 g/mol
LogP5.35
Rot. Bonds11

About propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 91182440) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID91182440
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Namepropyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C22H37FO4/c1-3-14-25-21(24)12-8-6-5-7-11-18-17(4-2)19(23)16-20(18)27-22-13-9-10-15-26-22/h5,7,17-20,22H,3-4,6,8-16H2,1-2H3/b7-5-/t17-,18-,19+,20+,22?/m1/s1
InChIKeyGXJNNRQQTPNMIQ-OOVYLCRXSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-isopropyl 7-((1R,2S,3S,5S)-3-fluoro-2-(hydroxymethyl)-5-(tetrahydro-2H-pyran-2-yloxy)cyclopentyl)hept-5-enoate
CID 12073624
(Z)-isopropyl 7-((1R,2S,3S,5S)-3-fluoro-2-formyl-5-(tetrahydro-2H-pyran-2-yloxy)cyclopentyl)hept-5-enoate
CID 12073625
(E)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222227
(Z)-7-((1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(tetrahydro-2H-pyran-2-yloxy)cyclopentyl)hept-5-enoic acid
CID 15222228
(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18600714
(3aS,4S,6aR)-4-[(E,3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18600718
(1S, 5S, 6R,7R)-3-(4-methoxycarbonylbutyl)-6-[4(RS)-fluoro-3-oxooctyl]-7-tetrahydropyranyloxy-bicyclo[3.3.0]oct-2-ene
CID 18648699
4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 20256173
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,5R)-4,4-difluoro-5-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 22884839
(3aR,4R,6aS)-4-[(3R,4R)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 53659587
methyl 5-[(3S,3aR,4R,6aS)-3-fluoro-4-[(4R)-4-fluorooct-1-enyl]-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 53681480
methyl (7S)-7-fluoro-7-[(1R,2R,5S)-2-[(3R)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
CID 53796091

Frequently Asked Questions

What is the IUPAC name of propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 91182440) is propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC)[C@@H](F)C[C@@H]1OC1CCCCO1.
What is the InChIKey of propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is GXJNNRQQTPNMIQ-OOVYLCRXSA-N. The full InChI is InChI=1S/C22H37FO4/c1-3-14-25-21(24)12-8-6-5-7-11-18-17(4-2)19(23)16-20(18)27-22-13-9-10-15-26-22/h5,7,17-20,22H,3-4,6,8-16H2,1-2H3/b7-5-/t17-,18-,19+,20+,22?/m1/s1.
What are the key properties of propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 384.53 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91182440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).