7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate

C19H30O5 — CID 12960850

IUPAC7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate
SMILESCC(=O)OCCCCCCCC1=C[C@H](OC2CCCCO2)CC1=O
InChIInChI=1S/C19H30O5/c1-15(20)22-11-7-4-2-3-5-9-16-13-17(14-18(16)21)24-19-10-6-8-12-23-19/h13,17,19H,2-12,14H2,1H3/t17-,19?/m0/s1
InChIKeyWLBYEPJARYKTLO-KKFHFHRHSA-N
MW338.44 g/mol
LogP3.70
Rot. Bonds10

About 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate

7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate (PubChem CID 12960850) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate.

Molecular Properties

Compound Name7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate
PubChem CID12960850
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate
SMILESCC(=O)OCCCCCCCC1=C[C@H](OC2CCCCO2)CC1=O
InChIInChI=1S/C19H30O5/c1-15(20)22-11-7-4-2-3-5-9-16-13-17(14-18(16)21)24-19-10-6-8-12-23-19/h13,17,19H,2-12,14H2,1H3/t17-,19?/m0/s1
InChIKeyWLBYEPJARYKTLO-KKFHFHRHSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.70
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 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate?
The IUPAC name of 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate (CID 12960850) is 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate.
What is the SMILES notation for 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate?
The canonical SMILES for 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate is CC(=O)OCCCCCCCC1=C[C@H](OC2CCCCO2)CC1=O.
What is the InChIKey of 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate?
The InChIKey is WLBYEPJARYKTLO-KKFHFHRHSA-N. The full InChI is InChI=1S/C19H30O5/c1-15(20)22-11-7-4-2-3-5-9-16-13-17(14-18(16)21)24-19-10-6-8-12-23-19/h13,17,19H,2-12,14H2,1H3/t17-,19?/m0/s1.
What are the key properties of 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate?
7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate has a molecular weight of 338.44 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate is sourced from PubChem (CID 12960850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).