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

C10H18O3 — CID 134963991

IUPAC[(3S)-2-oxooctan-3-yl] acetate
SMILESCCCCC[C@H](OC(C)=O)C(C)=O
InChIInChI=1S/C10H18O3/c1-4-5-6-7-10(8(2)11)13-9(3)12/h10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyJXWARNSYGHBBIH-JTQLQIEISA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds6

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

[(3S)-2-oxooctan-3-yl] acetate (PubChem CID 134963991) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is [(3S)-2-oxooctan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-oxooctan-3-yl] acetate
PubChem CID134963991
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name[(3S)-2-oxooctan-3-yl] acetate
SMILESCCCCC[C@H](OC(C)=O)C(C)=O
InChIInChI=1S/C10H18O3/c1-4-5-6-7-10(8(2)11)13-9(3)12/h10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyJXWARNSYGHBBIH-JTQLQIEISA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
(7-hydroperoxy-2-oxoheptan-3-yl) acetate
CID 10608245
butyl 2-acetyloxyoctadecanoate
CID 87275943
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
1-acetyloxytetradecyl acetate
CID 88785738
3-ethoxyundecan-2-one
CID 10262699
4-oxodec-1-en-5-yl acetate
CID 11138418
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
1-iododecyl acetate
CID 155063034
[(3S)-nonan-3-yl] acetate
CID 76967958

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooctan-3-yl] acetate?
The IUPAC name of [(3S)-2-oxooctan-3-yl] acetate (CID 134963991) is [(3S)-2-oxooctan-3-yl] acetate.
What is the SMILES notation for [(3S)-2-oxooctan-3-yl] acetate?
The canonical SMILES for [(3S)-2-oxooctan-3-yl] acetate is CCCCC[C@H](OC(C)=O)C(C)=O.
What is the InChIKey of [(3S)-2-oxooctan-3-yl] acetate?
The InChIKey is JXWARNSYGHBBIH-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-6-7-10(8(2)11)13-9(3)12/h10H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of [(3S)-2-oxooctan-3-yl] acetate?
[(3S)-2-oxooctan-3-yl] acetate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooctan-3-yl] acetate is sourced from PubChem (CID 134963991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).