7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

C20H35NO4 — CID 11875331

IUPAC7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1CC/C(=N\O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H35NO4/c1-2-3-6-9-17(22)14-12-16-13-15-19(21-25)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,22,25H,2-11,13,15H2,1H3,(H,23,24)/b14-12+,21-19+/t16-,17+,18+/m1/s1
InChIKeyVVNPPIUUPJFWII-FJEJTWGWSA-N
MW353.50 g/mol
LogP4.77
Rot. Bonds13

About 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid

7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 11875331) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
PubChem CID11875331
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1CC/C(=N\O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H35NO4/c1-2-3-6-9-17(22)14-12-16-13-15-19(21-25)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,22,25H,2-11,13,15H2,1H3,(H,23,24)/b14-12+,21-19+/t16-,17+,18+/m1/s1
InChIKeyVVNPPIUUPJFWII-FJEJTWGWSA-N
XLogP4.77
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 124867916
7-[(1R,2R)-2-[(Z,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
CID 125183280
7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid
CID 88633091
1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one
CID 127254074
1-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-7-[(1R,5R)-2-hydroxyimino-5-[(Z,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptan-1-one
CID 124866892
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
(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-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid (CID 11875331) is 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1CC/C(=N\O)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
The InChIKey is VVNPPIUUPJFWII-FJEJTWGWSA-N. The full InChI is InChI=1S/C20H35NO4/c1-2-3-6-9-17(22)14-12-16-13-15-19(21-25)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,22,25H,2-11,13,15H2,1H3,(H,23,24)/b14-12+,21-19+/t16-,17+,18+/m1/s1.
What are the key properties of 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid?
7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 353.50 g/mol, XLogP of 4.77, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 11875331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).