(E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C21H34O4 — CID 22802269

IUPAC(E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C(\C)CCC(O)C(=O)O
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-17-12-15-19(22)18(17)13-10-16(2)11-14-20(23)21(24)25/h8-10,17-18,20,23H,3-7,11-15H2,1-2H3,(H,24,25)/b9-8+,16-10+/t17-,18+,20?/m0/s1
InChIKeyDAQQRCABBXIYGV-XMWQUNHMSA-N
MW350.50 g/mol
LogP4.67
Rot. Bonds12

About (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 22802269) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID22802269
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C(\C)CCC(O)C(=O)O
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-17-12-15-19(22)18(17)13-10-16(2)11-14-20(23)21(24)25/h8-10,17-18,20,23H,3-7,11-15H2,1-2H3,(H,24,25)/b9-8+,16-10+/t17-,18+,20?/m0/s1
InChIKeyDAQQRCABBXIYGV-XMWQUNHMSA-N
XLogP4.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 22802269) is (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C(\C)CCC(O)C(=O)O.
What is the InChIKey of (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is DAQQRCABBXIYGV-XMWQUNHMSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-17-12-15-19(22)18(17)13-10-16(2)11-14-20(23)21(24)25/h8-10,17-18,20,23H,3-7,11-15H2,1-2H3,(H,24,25)/b9-8+,16-10+/t17-,18+,20?/m0/s1.
What are the key properties of (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-5-methyl-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 22802269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).