methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate

C19H32O5 — CID 21413563

IUPACmethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
SMILESCOC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C19H32O5/c1-19(2,23-4)24-16-13-15(17(20)14-16)11-9-7-5-6-8-10-12-18(21)22-3/h13,16H,5-12,14H2,1-4H3
InChIKeyUYDDFFFTIXGVNW-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.95
Rot. Bonds12

About methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate

methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate (PubChem CID 21413563) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate.

Molecular Properties

Compound Namemethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
PubChem CID21413563
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
SMILESCOC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O
InChIInChI=1S/C19H32O5/c1-19(2,23-4)24-16-13-15(17(20)14-16)11-9-7-5-6-8-10-12-18(21)22-3/h13,16H,5-12,14H2,1-4H3
InChIKeyUYDDFFFTIXGVNW-UHFFFAOYSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.95
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 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The IUPAC name of methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate (CID 21413563) is methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate.
What is the SMILES notation for methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The canonical SMILES for methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate is COC(=O)CCCCCCCCC1=CC(OC(C)(C)OC)CC1=O.
What is the InChIKey of methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The InChIKey is UYDDFFFTIXGVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-19(2,23-4)24-16-13-15(17(20)14-16)11-9-7-5-6-8-10-12-18(21)22-3/h13,16H,5-12,14H2,1-4H3.
What are the key properties of methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate has a molecular weight of 340.46 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(2-methoxypropan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate is sourced from PubChem (CID 21413563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).