deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate

C18H32O4 — CID 58882391

IUPACdeuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
SMILES[2H]COC(=O)CCCCCCC1C(=O)CC(O)C1CCCCC
InChIInChI=1S/C18H32O4/c1-3-4-7-10-14-15(17(20)13-16(14)19)11-8-5-6-9-12-18(21)22-2/h14-16,19H,3-13H2,1-2H3/i2D
InChIKeyAGPIJELBPCAZHD-VMNATFBRSA-N
MW313.46 g/mol
LogP3.65
Rot. Bonds12

About deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate

deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate (PubChem CID 58882391) has the molecular formula C18H32O4 and a molecular weight of 313.46 g/mol. Its IUPAC name is deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate.

Molecular Properties

Compound Namedeuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
PubChem CID58882391
Molecular FormulaC18H32O4
Molecular Weight313.46 g/mol
Exact Mass313.24
IUPAC Namedeuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
SMILES[2H]COC(=O)CCCCCCC1C(=O)CC(O)C1CCCCC
InChIInChI=1S/C18H32O4/c1-3-4-7-10-14-15(17(20)13-16(14)19)11-8-5-6-9-12-18(21)22-2/h14-16,19H,3-13H2,1-2H3/i2D
InChIKeyAGPIJELBPCAZHD-VMNATFBRSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
CID 58882402
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 40565475
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
CID 22791608
ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 90799701
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
CID 10451829
methyl (E)-7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-2-enoate
CID 20672844
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
CID 58180279
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738

Frequently Asked Questions

What is the IUPAC name of deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate?
The IUPAC name of deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate (CID 58882391) is deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate.
What is the SMILES notation for deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate?
The canonical SMILES for deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate is [2H]COC(=O)CCCCCCC1C(=O)CC(O)C1CCCCC.
What is the InChIKey of deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate?
The InChIKey is AGPIJELBPCAZHD-VMNATFBRSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-7-10-14-15(17(20)13-16(14)19)11-8-5-6-9-12-18(21)22-2/h14-16,19H,3-13H2,1-2H3/i2D.
What are the key properties of deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate?
deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate has a molecular weight of 313.46 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate is sourced from PubChem (CID 58882391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).