7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid

C21H34O5 — CID 70565599

IUPAC7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
SMILESC=C[C@@H](CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)O)CCC
InChIInChI=1S/C21H34O5/c1-3-9-16(4-2)10-8-11-17-13-14-19(22)18(17)12-6-5-7-15-21(25,26)20(23)24/h4,8,11,16-18,25-26H,2-3,5-7,9-10,12-15H2,1H3,(H,23,24)/t16-,17+,18-/m1/s1
InChIKeyIKTXKHAJFXZIHB-FGTMMUONSA-N
MW366.50 g/mol
LogP3.85
Rot. Bonds13

About 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid

7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid (PubChem CID 70565599) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
PubChem CID70565599
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
SMILESC=C[C@@H](CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)O)CCC
InChIInChI=1S/C21H34O5/c1-3-9-16(4-2)10-8-11-17-13-14-19(22)18(17)12-6-5-7-15-21(25,26)20(23)24/h4,8,11,16-18,25-26H,2-3,5-7,9-10,12-15H2,1H3,(H,23,24)/t16-,17+,18-/m1/s1
InChIKeyIKTXKHAJFXZIHB-FGTMMUONSA-N
XLogP3.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.85
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 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid (CID 70565599) is 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid is C=C[C@@H](CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)O)CCC.
What is the InChIKey of 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid?
The InChIKey is IKTXKHAJFXZIHB-FGTMMUONSA-N. The full InChI is InChI=1S/C21H34O5/c1-3-9-16(4-2)10-8-11-17-13-14-19(22)18(17)12-6-5-7-15-21(25,26)20(23)24/h4,8,11,16-18,25-26H,2-3,5-7,9-10,12-15H2,1H3,(H,23,24)/t16-,17+,18-/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid?
7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid has a molecular weight of 366.50 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(4R)-4-ethenylhept-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid is sourced from PubChem (CID 70565599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).