7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

C22H38O3 — CID 154412212

IUPAC7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC(C)(C)CC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38O3/c1-4-16-22(2,3)17-10-9-11-18-14-15-20(23)19(18)12-7-5-6-8-13-21(24)25/h9,11,18-19H,4-8,10,12-17H2,1-3H3,(H,24,25)/b11-9+/t18-,19+/m0/s1
InChIKeyQPHJLDQAUKPFEL-AYLUNBTKSA-N
MW350.54 g/mol
LogP6.17
Rot. Bonds13

About 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 154412212) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID154412212
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC(C)(C)CC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38O3/c1-4-16-22(2,3)17-10-9-11-18-14-15-20(23)19(18)12-7-5-6-8-13-21(24)25/h9,11,18-19H,4-8,10,12-17H2,1-3H3,(H,24,25)/b11-9+/t18-,19+/m0/s1
InChIKeyQPHJLDQAUKPFEL-AYLUNBTKSA-N
XLogP6.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 173439856
7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
silver (E)-7-[(1R,2R)-2-[(E)-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-1,3-dihydroxy-1-oxohept-2-en-2-olate
CID 88709961
7-[2-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007533
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[4-(1-propylcyclobutyl)but-1-enyl]cyclopentyl]heptanoic acid
CID 54151220
7-[(1R,2R)-2-[(E)-4-cyclohex-3-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70613024
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 154412212) is 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid is CCCC(C)(C)CC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is QPHJLDQAUKPFEL-AYLUNBTKSA-N. The full InChI is InChI=1S/C22H38O3/c1-4-16-22(2,3)17-10-9-11-18-14-15-20(23)19(18)12-7-5-6-8-13-21(24)25/h9,11,18-19H,4-8,10,12-17H2,1-3H3,(H,24,25)/b11-9+/t18-,19+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 350.54 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 154412212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).