[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate

C13H18O5 — CID 10777314

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate
SMILESC=CCCC(=O)CC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C13H18O5/c1-4-5-6-9(14)7-10(15)18-11-12(16)17-8-13(11,2)3/h4,11H,1,5-8H2,2-3H3/t11-/m0/s1
InChIKeyOYQUPAMOGQKZMM-NSHDSACASA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds6

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate (PubChem CID 10777314) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate
PubChem CID10777314
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate
SMILESC=CCCC(=O)CC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C13H18O5/c1-4-5-6-9(14)7-10(15)18-11-12(16)17-8-13(11,2)3/h4,11H,1,5-8H2,2-3H3/t11-/m0/s1
InChIKeyOYQUPAMOGQKZMM-NSHDSACASA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate (CID 10777314) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate is C=CCCC(=O)CC(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate?
The InChIKey is OYQUPAMOGQKZMM-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O5/c1-4-5-6-9(14)7-10(15)18-11-12(16)17-8-13(11,2)3/h4,11H,1,5-8H2,2-3H3/t11-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-oxohept-6-enoate is sourced from PubChem (CID 10777314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).