[(3S)-2-methylpentan-3-yl] acetate

C8H16O2 — CID 91999078

IUPAC[(3S)-2-methylpentan-3-yl] acetate
SMILESCC[C@H](OC(C)=O)C(C)C
InChIInChI=1S/C8H16O2/c1-5-8(6(2)3)10-7(4)9/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKeyGLESBSXIWORDRL-QMMMGPOBSA-N
MW144.21 g/mol
LogP1.98
Rot. Bonds3

About [(3S)-2-methylpentan-3-yl] acetate

[(3S)-2-methylpentan-3-yl] acetate (PubChem CID 91999078) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is [(3S)-2-methylpentan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-methylpentan-3-yl] acetate
PubChem CID91999078
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name[(3S)-2-methylpentan-3-yl] acetate
SMILESCC[C@H](OC(C)=O)C(C)C
InChIInChI=1S/C8H16O2/c1-5-8(6(2)3)10-7(4)9/h6,8H,5H2,1-4H3/t8-/m0/s1
InChIKeyGLESBSXIWORDRL-QMMMGPOBSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-methylpentan-3-yl] acetate?
The IUPAC name of [(3S)-2-methylpentan-3-yl] acetate (CID 91999078) is [(3S)-2-methylpentan-3-yl] acetate.
What is the SMILES notation for [(3S)-2-methylpentan-3-yl] acetate?
The canonical SMILES for [(3S)-2-methylpentan-3-yl] acetate is CC[C@H](OC(C)=O)C(C)C.
What is the InChIKey of [(3S)-2-methylpentan-3-yl] acetate?
The InChIKey is GLESBSXIWORDRL-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16O2/c1-5-8(6(2)3)10-7(4)9/h6,8H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of [(3S)-2-methylpentan-3-yl] acetate?
[(3S)-2-methylpentan-3-yl] acetate has a molecular weight of 144.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methylpentan-3-yl] acetate is sourced from PubChem (CID 91999078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).