ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate

C18H30O4 — CID 23329992

IUPACethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(OC(C)(C)C)CC1=O
InChIInChI=1S/C18H30O4/c1-5-21-17(20)11-9-7-6-8-10-14-12-15(13-16(14)19)22-18(2,3)4/h12,15H,5-11,13H2,1-4H3
InChIKeyISLVILRIIWCGGE-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.97
Rot. Bonds9

About ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate

ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 23329992) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate
PubChem CID23329992
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(OC(C)(C)C)CC1=O
InChIInChI=1S/C18H30O4/c1-5-21-17(20)11-9-7-6-8-10-14-12-15(13-16(14)19)22-18(2,3)4/h12,15H,5-11,13H2,1-4H3
InChIKeyISLVILRIIWCGGE-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate (CID 23329992) is ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate is CCOC(=O)CCCCCCC1=CC(OC(C)(C)C)CC1=O.
What is the InChIKey of ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is ISLVILRIIWCGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-21-17(20)11-9-7-6-8-10-14-12-15(13-16(14)19)22-18(2,3)4/h12,15H,5-11,13H2,1-4H3.
What are the key properties of ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate?
ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 310.43 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 23329992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).