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

C11H22O2 — CID 76967958

IUPAC[(3S)-nonan-3-yl] acetate
SMILESCCCCCC[C@H](CC)OC(C)=O
InChIInChI=1S/C11H22O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyGPBFEZPGSQXMPX-NSHDSACASA-N
MW186.29 g/mol
LogP3.30
Rot. Bonds7

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

[(3S)-nonan-3-yl] acetate (PubChem CID 76967958) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is [(3S)-nonan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-nonan-3-yl] acetate
PubChem CID76967958
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name[(3S)-nonan-3-yl] acetate
SMILESCCCCCC[C@H](CC)OC(C)=O
InChIInChI=1S/C11H22O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyGPBFEZPGSQXMPX-NSHDSACASA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxyoctan-3-yl acetate
CID 101015615
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
henicosan-3-yl hydrogen carbonate
CID 87300438
(3R)-3-acetyloxynonanoic acid
CID 54016264
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
9-acetyloxydocosanoic acid
CID 86038226
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
9-acetyloxyhexadecanoic acid
CID 134813994
1-acetyloxytetradecyl acetate
CID 88785738
dodecan-3-yl pentadecanoate
CID 54131907

Frequently Asked Questions

What is the IUPAC name of [(3S)-nonan-3-yl] acetate?
The IUPAC name of [(3S)-nonan-3-yl] acetate (CID 76967958) is [(3S)-nonan-3-yl] acetate.
What is the SMILES notation for [(3S)-nonan-3-yl] acetate?
The canonical SMILES for [(3S)-nonan-3-yl] acetate is CCCCCC[C@H](CC)OC(C)=O.
What is the InChIKey of [(3S)-nonan-3-yl] acetate?
The InChIKey is GPBFEZPGSQXMPX-NSHDSACASA-N. The full InChI is InChI=1S/C11H22O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of [(3S)-nonan-3-yl] acetate?
[(3S)-nonan-3-yl] acetate has a molecular weight of 186.29 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-nonan-3-yl] acetate is sourced from PubChem (CID 76967958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).