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

C22H34O5 — CID 70559166

IUPAC(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC(C)OCC(C)(C)C(O)C=C[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H34O5/c1-16(2)27-15-22(3,4)20(24)14-12-17-11-13-19(23)18(17)9-7-5-6-8-10-21(25)26/h5,7,11-14,16-18,20,24H,6,8-10,15H2,1-4H3,(H,25,26)/b7-5-,14-12?/t17-,18-,20?/m1/s1
InChIKeyYZAVOCKDYNYMQX-ILCRTILPSA-N
MW378.51 g/mol
LogP3.93
Rot. Bonds12

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

(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 70559166) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID70559166
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC(C)OCC(C)(C)C(O)C=C[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H34O5/c1-16(2)27-15-22(3,4)20(24)14-12-17-11-13-19(23)18(17)9-7-5-6-8-10-21(25)26/h5,7,11-14,16-18,20,24H,6,8-10,15H2,1-4H3,(H,25,26)/b7-5-,14-12?/t17-,18-,20?/m1/s1
InChIKeyYZAVOCKDYNYMQX-ILCRTILPSA-N
XLogP3.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.93
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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Related Compounds

(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(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
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70588199
(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-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67656884
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 70559166) is (Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CC(C)OCC(C)(C)C(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-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is YZAVOCKDYNYMQX-ILCRTILPSA-N. The full InChI is InChI=1S/C22H34O5/c1-16(2)27-15-22(3,4)20(24)14-12-17-11-13-19(23)18(17)9-7-5-6-8-10-21(25)26/h5,7,11-14,16-18,20,24H,6,8-10,15H2,1-4H3,(H,25,26)/b7-5-,14-12?/t17-,18-,20?/m1/s1.
What are the key properties of (Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 378.51 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70559166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).