(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

C21H28O4 — CID 70588199

IUPAC(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
SMILESCC#CCC(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C21H28O4/c1-3-4-9-16(2)19(22)14-12-17-13-15-20(23)18(17)10-7-5-6-8-11-21(24)25/h5,7,12-19,22H,6,8-11H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16?,17-,18+,19+/m0/s1
InChIKeyDFTQFKMFLHMRDL-OYJNQCQKSA-N
MW344.45 g/mol
LogP3.53
Rot. Bonds10

About (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

(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 (PubChem CID 70588199) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70588199
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(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
SMILESCC#CCC(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C21H28O4/c1-3-4-9-16(2)19(22)14-12-17-13-15-20(23)18(17)10-7-5-6-8-11-21(24)25/h5,7,12-19,22H,6,8-11H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16?,17-,18+,19+/m0/s1
InChIKeyDFTQFKMFLHMRDL-OYJNQCQKSA-N
XLogP3.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70559166
(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
(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
2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57203575

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CCC(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,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is DFTQFKMFLHMRDL-OYJNQCQKSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-4-9-16(2)19(22)14-12-17-13-15-20(23)18(17)10-7-5-6-8-11-21(24)25/h5,7,12-19,22H,6,8-11H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16?,17-,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.45 g/mol, XLogP of 3.53, 10 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,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70588199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).