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

C21H32O5 — CID 54135896

IUPAC7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-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)CCC
InChIInChI=1S/C21H32O5/c1-3-14-21(26,4-2)15-8-9-16-12-13-18(22)17(16)10-6-5-7-11-19(23)20(24)25/h4-6,8-9,16-17,19,23,26H,2-3,7,10-15H2,1H3,(H,24,25)/t16-,17+,19?,21?/m0/s1
InChIKeyNXRCJKFEHOQTIZ-JPPFFPKXSA-N
MW364.48 g/mol
LogP3.42
Rot. Bonds12

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

7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54135896) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54135896
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-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)CCC
InChIInChI=1S/C21H32O5/c1-3-14-21(26,4-2)15-8-9-16-12-13-18(22)17(16)10-6-5-7-11-19(23)20(24)25/h4-6,8-9,16-17,19,23,26H,2-3,7,10-15H2,1H3,(H,24,25)/t16-,17+,19?,21?/m0/s1
InChIKeyNXRCJKFEHOQTIZ-JPPFFPKXSA-N
XLogP3.42
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54135896) is 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-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)CCC.
What is the InChIKey of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is NXRCJKFEHOQTIZ-JPPFFPKXSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-14-21(26,4-2)15-8-9-16-12-13-18(22)17(16)10-6-5-7-11-19(23)20(24)25/h4-6,8-9,16-17,19,23,26H,2-3,7,10-15H2,1H3,(H,24,25)/t16-,17+,19?,21?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 364.48 g/mol, XLogP of 3.42, 12 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-hydroxyhept-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54135896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).