7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

C21H36O4 — CID 90672534

IUPAC7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-9-16(2)19(22)14-12-17-13-15-20(23)18(17)10-7-5-6-8-11-21(24)25/h12,14,16-19,22H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16?,17?,18-,19-/m1/s1
InChIKeyHOCKHWOFIRTBOW-OTHVKWNKSA-N
MW352.52 g/mol
LogP4.75
Rot. Bonds13

About 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 90672534) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID90672534
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-9-16(2)19(22)14-12-17-13-15-20(23)18(17)10-7-5-6-8-11-21(24)25/h12,14,16-19,22H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16?,17?,18-,19-/m1/s1
InChIKeyHOCKHWOFIRTBOW-OTHVKWNKSA-N
XLogP4.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 90672534) is 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid is CCCCC(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is HOCKHWOFIRTBOW-OTHVKWNKSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-9-16(2)19(22)14-12-17-13-15-20(23)18(17)10-7-5-6-8-11-21(24)25/h12,14,16-19,22H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16?,17?,18-,19-/m1/s1.
What are the key properties of 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 352.52 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 90672534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).