(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C22H33NO4 — CID 70624733

IUPAC(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESC/C=C/CCC(C(=O)O)C1C(=O)C[C@H](C#N)C1/C=C/C(C)(O)CCCCC
InChIInChI=1S/C22H33NO4/c1-4-6-8-10-18(21(25)26)20-17(16(15-23)14-19(20)24)11-13-22(3,27)12-9-7-5-2/h4,6,11,13,16-18,20,27H,5,7-10,12,14H2,1-3H3,(H,25,26)/b6-4+,13-11+/t16-,17?,18?,20?,22?/m1/s1
InChIKeyINURCGACDAMBEW-QOBSQPTESA-N
MW375.51 g/mol
LogP4.28
Rot. Bonds11

About (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70624733) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70624733
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESC/C=C/CCC(C(=O)O)C1C(=O)C[C@H](C#N)C1/C=C/C(C)(O)CCCCC
InChIInChI=1S/C22H33NO4/c1-4-6-8-10-18(21(25)26)20-17(16(15-23)14-19(20)24)11-13-22(3,27)12-9-7-5-2/h4,6,11,13,16-18,20,27H,5,7-10,12,14H2,1-3H3,(H,25,26)/b6-4+,13-11+/t16-,17?,18?,20?,22?/m1/s1
InChIKeyINURCGACDAMBEW-QOBSQPTESA-N
XLogP4.28
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.28
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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Launch Full Analysis

Related Compounds

2-[2-(3-hydroxy-3-methyloct-1-enyl)-3-(nitromethyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 70624947
(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70610015
(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57053394
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88827174
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
CID 70567181
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 70624733) is (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is C/C=C/CCC(C(=O)O)C1C(=O)C[C@H](C#N)C1/C=C/C(C)(O)CCCCC.
What is the InChIKey of (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is INURCGACDAMBEW-QOBSQPTESA-N. The full InChI is InChI=1S/C22H33NO4/c1-4-6-8-10-18(21(25)26)20-17(16(15-23)14-19(20)24)11-13-22(3,27)12-9-7-5-2/h4,6,11,13,16-18,20,27H,5,7-10,12,14H2,1-3H3,(H,25,26)/b6-4+,13-11+/t16-,17?,18?,20?,22?/m1/s1.
What are the key properties of (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 375.51 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70624733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).