(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid

C20H32O5 — CID 5283093

IUPAC(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@H](O)C/C=C1/C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1
InChIKeyOBTVQKDILGZFPY-WBYUMCMISA-N
MW352.47 g/mol
LogP3.40
Rot. Bonds12

About (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 5283093) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID5283093
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@H](O)C/C=C1/C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1
InChIKeyOBTVQKDILGZFPY-WBYUMCMISA-N
XLogP3.40
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid (CID 5283093) is (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid is CCCCC[C@H](O)C/C=C1/C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is OBTVQKDILGZFPY-WBYUMCMISA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13,15-16,18,21-22H,2-3,5-6,8-12,14H2,1H3,(H,24,25)/b7-4-,17-13+/t15-,16+,18-/m0/s1.
What are the key properties of (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(3S)-3-hydroxyoctylidene]-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 5283093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).