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

C20H32O5 — CID 54255430

IUPAC2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)(O)C(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-8-11-16-13-14-18(21)17(16)12-9-7-10-15-20(24,25)19(22)23/h7-9,11,16-17,24-25H,2-6,10,12-15H2,1H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyQZSAKOZGIJDXHM-DLBZAZTESA-N
MW352.47 g/mol
LogP3.60
Rot. Bonds12

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

2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 54255430) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID54255430
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)(O)C(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-8-11-16-13-14-18(21)17(16)12-9-7-10-15-20(24,25)19(22)23/h7-9,11,16-17,24-25H,2-6,10,12-15H2,1H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyQZSAKOZGIJDXHM-DLBZAZTESA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid (CID 54255430) is 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid is CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is QZSAKOZGIJDXHM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-5-6-8-11-16-13-14-18(21)17(16)12-9-7-10-15-20(24,25)19(22)23/h7-9,11,16-17,24-25H,2-6,10,12-15H2,1H3,(H,22,23)/t16-,17+/m0/s1.
What are the key properties of 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid?
2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54255430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).