(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C22H33NO4 — CID 70610015

IUPAC(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)(O)/C=C/C1C(C/C=C/CCCC(=O)O)C(=O)C[C@@H]1C#N
InChIInChI=1S/C22H33NO4/c1-3-4-9-13-22(2,27)14-12-18-17(16-23)15-20(24)19(18)10-7-5-6-8-11-21(25)26/h5,7,12,14,17-19,27H,3-4,6,8-11,13,15H2,1-2H3,(H,25,26)/b7-5+,14-12+/t17-,18?,19?,22?/m1/s1
InChIKeyKVSWQSGQTGCDRT-RFLGVISVSA-N
MW375.51 g/mol
LogP4.42
Rot. Bonds12

About (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70610015) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70610015
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name(E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)(O)/C=C/C1C(C/C=C/CCCC(=O)O)C(=O)C[C@@H]1C#N
InChIInChI=1S/C22H33NO4/c1-3-4-9-13-22(2,27)14-12-18-17(16-23)15-20(24)19(18)10-7-5-6-8-11-21(25)26/h5,7,12,14,17-19,27H,3-4,6,8-11,13,15H2,1-2H3,(H,25,26)/b7-5+,14-12+/t17-,18?,19?,22?/m1/s1
InChIKeyKVSWQSGQTGCDRT-RFLGVISVSA-N
XLogP4.42
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.42
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

(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
(E)-2-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70624733
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
(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
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] acetate
CID 70567181
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(Z)-7-[(1R,2R,3R,5R)-5-bromo-3-hydroxy-2-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70464779
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-methylcarbamate
CID 70569021

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 70610015) is (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC(C)(O)/C=C/C1C(C/C=C/CCCC(=O)O)C(=O)C[C@@H]1C#N.
What is the InChIKey of (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is KVSWQSGQTGCDRT-RFLGVISVSA-N. The full InChI is InChI=1S/C22H33NO4/c1-3-4-9-13-22(2,27)14-12-18-17(16-23)15-20(24)19(18)10-7-5-6-8-11-21(25)26/h5,7,12,14,17-19,27H,3-4,6,8-11,13,15H2,1-2H3,(H,25,26)/b7-5+,14-12+/t17-,18?,19?,22?/m1/s1.
What are the key properties of (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(E)-7-[(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 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(3S)-3-cyano-2-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70610015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).