(7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

C20H30O4 — CID 10711792

IUPAC(7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h10,12-17,21H,2-9,11H2,1H3,(H,23,24)/b14-12+,18-10+/t16-,17-/m1/s1
InChIKeyUMVMSQVYPRJODL-XERGIRIOSA-N
MW334.46 g/mol
LogP4.20
Rot. Bonds12

About (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

(7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (PubChem CID 10711792) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.

Molecular Properties

Compound Name(7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
PubChem CID10711792
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h10,12-17,21H,2-9,11H2,1H3,(H,23,24)/b14-12+,18-10+/t16-,17-/m1/s1
InChIKeyUMVMSQVYPRJODL-XERGIRIOSA-N
XLogP4.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.20
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The IUPAC name of (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (CID 10711792) is (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.
What is the SMILES notation for (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The canonical SMILES for (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is CCCCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O.
What is the InChIKey of (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The InChIKey is UMVMSQVYPRJODL-XERGIRIOSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h10,12-17,21H,2-9,11H2,1H3,(H,23,24)/b14-12+,18-10+/t16-,17-/m1/s1.
What are the key properties of (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
(7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is sourced from PubChem (CID 10711792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).