(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C22H34O4 — CID 5283083

IUPAC(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/b8-6-,15-13+/t17-,18-,20-/m1/s1
InChIKeyMOTPSJUHMGPRFZ-QEJIITRLSA-N
MW362.51 g/mol
LogP4.69
Rot. Bonds12

About (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 5283083) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID5283083
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/b8-6-,15-13+/t17-,18-,20-/m1/s1
InChIKeyMOTPSJUHMGPRFZ-QEJIITRLSA-N
XLogP4.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 5283083) is (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CCCCC(C)(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is MOTPSJUHMGPRFZ-QEJIITRLSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/b8-6-,15-13+/t17-,18-,20-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 5283083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).