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

C20H31NO5 — CID 70619273

IUPAC7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
SMILESN#CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)O
InChIInChI=1S/C20H31NO5/c21-15-9-4-2-1-3-6-10-16-12-13-18(22)17(16)11-7-5-8-14-20(25,26)19(23)24/h6,10,16-17,25-26H,1-5,7-9,11-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyQLXGFBUPHOZHCD-DLBZAZTESA-N
MW365.47 g/mol
LogP3.33
Rot. Bonds13

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

7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid (PubChem CID 70619273) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
PubChem CID70619273
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
SMILESN#CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)O
InChIInChI=1S/C20H31NO5/c21-15-9-4-2-1-3-6-10-16-12-13-18(22)17(16)11-7-5-8-14-20(25,26)19(23)24/h6,10,16-17,25-26H,1-5,7-9,11-14H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyQLXGFBUPHOZHCD-DLBZAZTESA-N
XLogP3.33
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid (CID 70619273) is 7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid is N#CCCCCCC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(O)C(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid?
The InChIKey is QLXGFBUPHOZHCD-DLBZAZTESA-N. The full InChI is InChI=1S/C20H31NO5/c21-15-9-4-2-1-3-6-10-16-12-13-18(22)17(16)11-7-5-8-14-20(25,26)19(23)24/h6,10,16-17,25-26H,1-5,7-9,11-14H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid?
7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid has a molecular weight of 365.47 g/mol, XLogP of 3.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid is sourced from PubChem (CID 70619273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).