3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile

C16H25NO3 — CID 90300942

IUPAC3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile
SMILESCCCCC[C@H](O)/C=C/[C@@]1(CCC#N)CC(=O)C[C@H]1O
InChIInChI=1S/C16H25NO3/c1-2-3-4-6-13(18)7-9-16(8-5-10-17)12-14(19)11-15(16)20/h7,9,13,15,18,20H,2-6,8,11-12H2,1H3/b9-7+/t13-,15+,16-/m0/s1
InChIKeyQKEPWTXMGOQPEB-JNEVMBLZSA-N
MW279.38 g/mol
LogP2.50
Rot. Bonds8

About 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile

3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile (PubChem CID 90300942) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile
PubChem CID90300942
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile
SMILESCCCCC[C@H](O)/C=C/[C@@]1(CCC#N)CC(=O)C[C@H]1O
InChIInChI=1S/C16H25NO3/c1-2-3-4-6-13(18)7-9-16(8-5-10-17)12-14(19)11-15(16)20/h7,9,13,15,18,20H,2-6,8,11-12H2,1H3/b9-7+/t13-,15+,16-/m0/s1
InChIKeyQKEPWTXMGOQPEB-JNEVMBLZSA-N
XLogP2.50
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(1R,2R,3R)-2-(2-cyanoethyl)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetic acid
CID 67428547
trans-(1R,2R)-2-(6-hydroxyhexyl)-2-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-ol
CID 70620028
(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 167022236
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
4-hydroxydec-2-enenitrile
CID 73187760
11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
CID 53394193
4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile
CID 56984365
2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetaldehyde
CID 88841967
6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
CID 71372806

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile?
The IUPAC name of 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile (CID 90300942) is 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile.
What is the SMILES notation for 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile?
The canonical SMILES for 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile is CCCCC[C@H](O)/C=C/[C@@]1(CCC#N)CC(=O)C[C@H]1O.
What is the InChIKey of 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile?
The InChIKey is QKEPWTXMGOQPEB-JNEVMBLZSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-3-4-6-13(18)7-9-16(8-5-10-17)12-14(19)11-15(16)20/h7,9,13,15,18,20H,2-6,8,11-12H2,1H3/b9-7+/t13-,15+,16-/m0/s1.
What are the key properties of 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile?
3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile has a molecular weight of 279.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-hydroxy-1-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopentyl]propanenitrile is sourced from PubChem (CID 90300942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).