(E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid

C18H30O5 — CID 131839836

IUPAC(E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid
SMILESCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,17+/m0/s1
InChIKeyGEVZHBGQVSRMPD-QCOBPWGVSA-N
MW326.43 g/mol
LogP2.69
Rot. Bonds11

About (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid

(E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid (PubChem CID 131839836) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid.

Molecular Properties

Compound Name(E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid
PubChem CID131839836
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid
SMILESCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,17+/m0/s1
InChIKeyGEVZHBGQVSRMPD-QCOBPWGVSA-N
XLogP2.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.69
H-Bond Donors ≤ 53
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 (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 35021492
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328

Frequently Asked Questions

What is the IUPAC name of (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid?
The IUPAC name of (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid (CID 131839836) is (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid.
What is the SMILES notation for (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid?
The canonical SMILES for (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid is CC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid?
The InChIKey is GEVZHBGQVSRMPD-QCOBPWGVSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,17+/m0/s1.
What are the key properties of (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid?
(E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid has a molecular weight of 326.43 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid is sourced from PubChem (CID 131839836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).