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

C17H29FO3 — CID 91066192

IUPACpropyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
SMILESCCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC)[C@@H](F)C[C@@H]1O
InChIInChI=1S/C17H29FO3/c1-3-11-21-17(20)10-8-6-5-7-9-14-13(4-2)15(18)12-16(14)19/h5,7,13-16,19H,3-4,6,8-12H2,1-2H3/b7-5-/t13-,14-,15+,16+/m1/s1
InChIKeyZGHONWHIVDQLFR-KJOHQJPUSA-N
MW300.41 g/mol
LogP3.80
Rot. Bonds9

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

propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate (PubChem CID 91066192) has the molecular formula C17H29FO3 and a molecular weight of 300.41 g/mol. Its IUPAC name is propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
PubChem CID91066192
Molecular FormulaC17H29FO3
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Namepropyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
SMILESCCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC)[C@@H](F)C[C@@H]1O
InChIInChI=1S/C17H29FO3/c1-3-11-21-17(20)10-8-6-5-7-9-14-13(4-2)15(18)12-16(14)19/h5,7,13-16,19H,3-4,6,8-12H2,1-2H3/b7-5-/t13-,14-,15+,16+/m1/s1
InChIKeyZGHONWHIVDQLFR-KJOHQJPUSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate (CID 91066192) is propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate is CCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC)[C@@H](F)C[C@@H]1O.
What is the InChIKey of propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is ZGHONWHIVDQLFR-KJOHQJPUSA-N. The full InChI is InChI=1S/C17H29FO3/c1-3-11-21-17(20)10-8-6-5-7-9-14-13(4-2)15(18)12-16(14)19/h5,7,13-16,19H,3-4,6,8-12H2,1-2H3/b7-5-/t13-,14-,15+,16+/m1/s1.
What are the key properties of propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 300.41 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (Z)-7-[(1R,2R,3S,5S)-2-ethyl-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 91066192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).