acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile

C18H29NO5 — CID 23653746

IUPACacetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile
SMILESCC(=O)O.N#CCC[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/CCCCCCO
InChIInChI=1S/C16H25NO3.C2H4O2/c17-10-7-9-14-13(15(19)12-16(14)20)8-5-3-1-2-4-6-11-18;1-2(3)4/h5,8,13-15,18-19H,1-4,6-7,9,11-12H2;1H3,(H,3,4)/b8-5+;/t13-,14-,15+;/m1./s1
InChIKeyHDGWYZXVFXKERY-GKNDWUTJSA-N
MW339.43 g/mol
LogP2.45
Rot. Bonds9

About acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile

acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile (PubChem CID 23653746) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile.

Molecular Properties

Compound Nameacetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile
PubChem CID23653746
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nameacetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile
SMILESCC(=O)O.N#CCC[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/CCCCCCO
InChIInChI=1S/C16H25NO3.C2H4O2/c17-10-7-9-14-13(15(19)12-16(14)20)8-5-3-1-2-4-6-11-18;1-2(3)4/h5,8,13-15,18-19H,1-4,6-7,9,11-12H2;1H3,(H,3,4)/b8-5+;/t13-,14-,15+;/m1./s1
InChIKeyHDGWYZXVFXKERY-GKNDWUTJSA-N
XLogP2.45
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one
CID 22820291
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
7-[(2R,3S,4S)-4-hydroxy-3-(10-hydroxydec-1-enyl)thiolan-2-yl]heptanenitrile
CID 70624366
cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one
CID 70352327
ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate
CID 71178492
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22824668
(2R,3R,4R)-3-(4-cyclopropyl-4-hydroxydec-1-enyl)-4-hydroxy-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57089272
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
CID 73357588
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
CID 22803311

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile?
The IUPAC name of acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile (CID 23653746) is acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile.
What is the SMILES notation for acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile?
The canonical SMILES for acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile is CC(=O)O.N#CCC[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/CCCCCCO.
What is the InChIKey of acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile?
The InChIKey is HDGWYZXVFXKERY-GKNDWUTJSA-N. The full InChI is InChI=1S/C16H25NO3.C2H4O2/c17-10-7-9-14-13(15(19)12-16(14)20)8-5-3-1-2-4-6-11-18;1-2(3)4/h5,8,13-15,18-19H,1-4,6-7,9,11-12H2;1H3,(H,3,4)/b8-5+;/t13-,14-,15+;/m1./s1.
What are the key properties of acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile?
acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile has a molecular weight of 339.43 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[(1R,2R,3S)-3-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanenitrile is sourced from PubChem (CID 23653746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).