[(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate

C13H24O3 — CID 162871522

IUPAC[(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate
SMILESCCC(=O)[C@H](C)C[C@@H](C)[C@H](CC)OC(C)=O
InChIInChI=1S/C13H24O3/c1-6-12(15)9(3)8-10(4)13(7-2)16-11(5)14/h9-10,13H,6-8H2,1-5H3/t9-,10-,13+/m1/s1
InChIKeyAUERNSKMEZMHFW-BREBYQMCSA-N
MW228.33 g/mol
LogP2.97
Rot. Bonds7

About [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate

[(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate (PubChem CID 162871522) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate
PubChem CID162871522
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate
SMILESCCC(=O)[C@H](C)C[C@@H](C)[C@H](CC)OC(C)=O
InChIInChI=1S/C13H24O3/c1-6-12(15)9(3)8-10(4)13(7-2)16-11(5)14/h9-10,13H,6-8H2,1-5H3/t9-,10-,13+/m1/s1
InChIKeyAUERNSKMEZMHFW-BREBYQMCSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate?
The IUPAC name of [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate (CID 162871522) is [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate?
The canonical SMILES for [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate is CCC(=O)[C@H](C)C[C@@H](C)[C@H](CC)OC(C)=O.
What is the InChIKey of [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate?
The InChIKey is AUERNSKMEZMHFW-BREBYQMCSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-12(15)9(3)8-10(4)13(7-2)16-11(5)14/h9-10,13H,6-8H2,1-5H3/t9-,10-,13+/m1/s1.
What are the key properties of [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate?
[(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate has a molecular weight of 228.33 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-4,6-dimethyl-7-oxononan-3-yl] acetate is sourced from PubChem (CID 162871522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).