(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid

C20H30O5 — CID 5283037

IUPAC(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O5/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/h4,7,12-13,15-17,21H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+/m0/s1
InChIKeyLGMXPVXJSFPPTQ-DJUJBXLVSA-N
MW350.46 g/mol
LogP3.46
Rot. Bonds12

About (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid (PubChem CID 5283037) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
PubChem CID5283037
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O5/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/h4,7,12-13,15-17,21H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+/m0/s1
InChIKeyLGMXPVXJSFPPTQ-DJUJBXLVSA-N
XLogP3.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid (CID 5283037) is (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid is CCCCC[C@H](O)/C=C/[C@H]1C(=O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid?
The InChIKey is LGMXPVXJSFPPTQ-DJUJBXLVSA-N. The full InChI is InChI=1S/C20H30O5/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/h4,7,12-13,15-17,21H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 5283037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).