methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

C17H28O5 — CID 21413596

IUPACmethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C17H28O5/c1-17(2,21-4)22-14-11-13(15(18)12-14)9-7-5-6-8-10-16(19)20-3/h11,14H,5-10,12H2,1-4H3
InChIKeyZKCUBKKTYHXSQE-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.17
Rot. Bonds10

About methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 21413596) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
PubChem CID21413596
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCOC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C17H28O5/c1-17(2,21-4)22-14-11-13(15(18)12-14)9-7-5-6-8-10-16(19)20-3/h11,14H,5-10,12H2,1-4H3
InChIKeyZKCUBKKTYHXSQE-UHFFFAOYSA-N
XLogP3.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (CID 21413596) is methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is COC(=O)CCCCCCC1=CC(OC(C)(C)OC)CC1=O.
What is the InChIKey of methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is ZKCUBKKTYHXSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-17(2,21-4)22-14-11-13(15(18)12-14)9-7-5-6-8-10-16(19)20-3/h11,14H,5-10,12H2,1-4H3.
What are the key properties of methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 312.41 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 21413596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).