(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol

C21H39FO2 — CID 59963488

IUPAC(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
SMILESCCCC/C=C\CC1C(O)CC(C)[C@@H]1CCC(O)C(F)CCCC
InChIInChI=1S/C21H39FO2/c1-4-6-8-9-10-11-18-17(16(3)15-21(18)24)13-14-20(23)19(22)12-7-5-2/h9-10,16-21,23-24H,4-8,11-15H2,1-3H3/b10-9-/t16?,17-,18?,19?,20?,21?/m0/s1
InChIKeyHABGIUHUJBMRIN-WDYJLVFVSA-N
MW342.54 g/mol
LogP5.43
Rot. Bonds12

About (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol

(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol (PubChem CID 59963488) has the molecular formula C21H39FO2 and a molecular weight of 342.54 g/mol. Its IUPAC name is (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
PubChem CID59963488
Molecular FormulaC21H39FO2
Molecular Weight342.54 g/mol
Exact Mass342.29
IUPAC Name(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
SMILESCCCC/C=C\CC1C(O)CC(C)[C@@H]1CCC(O)C(F)CCCC
InChIInChI=1S/C21H39FO2/c1-4-6-8-9-10-11-18-17(16(3)15-21(18)24)13-14-20(23)19(22)12-7-5-2/h9-10,16-21,23-24H,4-8,11-15H2,1-3H3/b10-9-/t16?,17-,18?,19?,20?,21?/m0/s1
InChIKeyHABGIUHUJBMRIN-WDYJLVFVSA-N
XLogP5.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 58960283
CID 58960283
cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol
CID 67572759
3-hept-2-enyl-2-(3-hydroxy-5-phenylpentyl)-4-methylcyclopentan-1-ol
CID 91429721
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
4-[2-[(E)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one
CID 20670093
4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one
CID 59960771
CID 59963400
CID 59963400
7-[5-hydroxy-2-(3-hydroxy-5-phenylpentyl)-3-methylcyclopentyl]hept-5-enoic acid
CID 123405153
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 70117456
5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
CID 70432441
[4-fluoro-1-[2-[(Z)-hept-2-enyl]-5-methyl-3-oxocyclopentyl]octan-3-yl]oxy-dimethylsilanylium
CID 91072701

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol?
The IUPAC name of (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol (CID 59963488) is (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol.
What is the SMILES notation for (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol?
The canonical SMILES for (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol is CCCC/C=C\CC1C(O)CC(C)[C@@H]1CCC(O)C(F)CCCC.
What is the InChIKey of (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol?
The InChIKey is HABGIUHUJBMRIN-WDYJLVFVSA-N. The full InChI is InChI=1S/C21H39FO2/c1-4-6-8-9-10-11-18-17(16(3)15-21(18)24)13-14-20(23)19(22)12-7-5-2/h9-10,16-21,23-24H,4-8,11-15H2,1-3H3/b10-9-/t16?,17-,18?,19?,20?,21?/m0/s1.
What are the key properties of (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol?
(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol has a molecular weight of 342.54 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol is sourced from PubChem (CID 59963488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).