7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

C23H36O5 — CID 54345194

IUPAC7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCCC
InChIInChI=1S/C23H36O5/c1-3-5-9-16-23(28,4-2)17-10-11-18-14-15-20(24)19(18)12-7-6-8-13-21(25)22(26)27/h4,6-7,10-11,18-19,21,25,28H,2-3,5,8-9,12-17H2,1H3,(H,26,27)/t18-,19+,21?,23?/m0/s1
InChIKeyUBVJMPIYXGAKMD-BYUXKFDVSA-N
MW392.54 g/mol
LogP4.20
Rot. Bonds14

About 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54345194) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54345194
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCCC
InChIInChI=1S/C23H36O5/c1-3-5-9-16-23(28,4-2)17-10-11-18-14-15-20(24)19(18)12-7-6-8-13-21(25)22(26)27/h4,6-7,10-11,18-19,21,25,28H,2-3,5,8-9,12-17H2,1H3,(H,26,27)/t18-,19+,21?,23?/m0/s1
InChIKeyUBVJMPIYXGAKMD-BYUXKFDVSA-N
XLogP4.20
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54345194) is 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is C=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)CCCCC.
What is the InChIKey of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is UBVJMPIYXGAKMD-BYUXKFDVSA-N. The full InChI is InChI=1S/C23H36O5/c1-3-5-9-16-23(28,4-2)17-10-11-18-14-15-20(24)19(18)12-7-6-8-13-21(25)22(26)27/h4,6-7,10-11,18-19,21,25,28H,2-3,5,8-9,12-17H2,1H3,(H,26,27)/t18-,19+,21?,23?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 4.20, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54345194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).