[(3S)-oxocan-3-yl] acetate

C9H16O3 — CID 92981900

IUPAC[(3S)-oxocan-3-yl] acetate
SMILESCC(=O)O[C@H]1CCCCCOC1
InChIInChI=1S/C9H16O3/c1-8(10)12-9-5-3-2-4-6-11-7-9/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyOOJNININKVMPIE-VIFPVBQESA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds1

About [(3S)-oxocan-3-yl] acetate

[(3S)-oxocan-3-yl] acetate (PubChem CID 92981900) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(3S)-oxocan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-oxocan-3-yl] acetate
PubChem CID92981900
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(3S)-oxocan-3-yl] acetate
SMILESCC(=O)O[C@H]1CCCCCOC1
InChIInChI=1S/C9H16O3/c1-8(10)12-9-5-3-2-4-6-11-7-9/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyOOJNININKVMPIE-VIFPVBQESA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxocan-3-yl] acetate?
The IUPAC name of [(3S)-oxocan-3-yl] acetate (CID 92981900) is [(3S)-oxocan-3-yl] acetate.
What is the SMILES notation for [(3S)-oxocan-3-yl] acetate?
The canonical SMILES for [(3S)-oxocan-3-yl] acetate is CC(=O)O[C@H]1CCCCCOC1.
What is the InChIKey of [(3S)-oxocan-3-yl] acetate?
The InChIKey is OOJNININKVMPIE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)12-9-5-3-2-4-6-11-7-9/h9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-oxocan-3-yl] acetate?
[(3S)-oxocan-3-yl] acetate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxocan-3-yl] acetate is sourced from PubChem (CID 92981900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).