methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate

C15H22O5 — CID 14458236

IUPACmethyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=C[C@@H](OC(C)=O)CC1=O
InChIInChI=1S/C15H22O5/c1-11(16)20-13-9-12(14(17)10-13)7-5-3-4-6-8-15(18)19-2/h9,13H,3-8,10H2,1-2H3/t13-/m1/s1
InChIKeyLCTGOQVCWALJJP-CYBMUJFWSA-N
MW282.34 g/mol
LogP2.33
Rot. Bonds8

About methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate

methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 14458236) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate
PubChem CID14458236
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=C[C@@H](OC(C)=O)CC1=O
InChIInChI=1S/C15H22O5/c1-11(16)20-13-9-12(14(17)10-13)7-5-3-4-6-8-15(18)19-2/h9,13H,3-8,10H2,1-2H3/t13-/m1/s1
InChIKeyLCTGOQVCWALJJP-CYBMUJFWSA-N
XLogP2.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate (CID 14458236) is methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate is COC(=O)CCCCCCC1=C[C@@H](OC(C)=O)CC1=O.
What is the InChIKey of methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is LCTGOQVCWALJJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22O5/c1-11(16)20-13-9-12(14(17)10-13)7-5-3-4-6-8-15(18)19-2/h9,13H,3-8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate?
methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 282.34 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3S)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 14458236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).