(Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid

C19H22O4 — CID 11631047

IUPAC(Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1COc1ccccc1
InChIInChI=1S/C19H22O4/c20-18-13-12-15(14-23-16-8-4-3-5-9-16)17(18)10-6-1-2-7-11-19(21)22/h1,3-6,8-9,12-13,15,17H,2,7,10-11,14H2,(H,21,22)/b6-1-/t15-,17-/m1/s1
InChIKeyVNNQYBQKXWSJQJ-NIAJTGCUSA-N
MW314.38 g/mol
LogP3.64
Rot. Bonds9

About (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 11631047) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID11631047
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1COc1ccccc1
InChIInChI=1S/C19H22O4/c20-18-13-12-15(14-23-16-8-4-3-5-9-16)17(18)10-6-1-2-7-11-19(21)22/h1,3-6,8-9,12-13,15,17H,2,7,10-11,14H2,(H,21,22)/b6-1-/t15-,17-/m1/s1
InChIKeyVNNQYBQKXWSJQJ-NIAJTGCUSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 12767332
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 71446729
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
6-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
CID 131751254
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67656884
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid (CID 11631047) is (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1COc1ccccc1.
What is the InChIKey of (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is VNNQYBQKXWSJQJ-NIAJTGCUSA-N. The full InChI is InChI=1S/C19H22O4/c20-18-13-12-15(14-23-16-8-4-3-5-9-16)17(18)10-6-1-2-7-11-19(21)22/h1,3-6,8-9,12-13,15,17H,2,7,10-11,14H2,(H,21,22)/b6-1-/t15-,17-/m1/s1.
What are the key properties of (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 11631047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).