[(3R)-2-oxoheptan-3-yl] acetate

C9H16O3 — CID 101361297

IUPAC[(3R)-2-oxoheptan-3-yl] acetate
SMILESCCCC[C@@H](OC(C)=O)C(C)=O
InChIInChI=1S/C9H16O3/c1-4-5-6-9(7(2)10)12-8(3)11/h9H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyVKCMSBYAVUQGIV-SECBINFHSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds5

About [(3R)-2-oxoheptan-3-yl] acetate

[(3R)-2-oxoheptan-3-yl] acetate (PubChem CID 101361297) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(3R)-2-oxoheptan-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-2-oxoheptan-3-yl] acetate
PubChem CID101361297
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(3R)-2-oxoheptan-3-yl] acetate
SMILESCCCC[C@@H](OC(C)=O)C(C)=O
InChIInChI=1S/C9H16O3/c1-4-5-6-9(7(2)10)12-8(3)11/h9H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyVKCMSBYAVUQGIV-SECBINFHSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Isopropyl hexanoate
CID 16832
2-Heptyl hexanoate
CID 97881
sec-Butyl hexanoate
CID 12284668
2-Pentyl hexanoate
CID 208867
Ethyl 2-oxohexanoate
CID 10236026
1-Ethoxy-2-heptanone
CID 39913
Ethyl 2-oxoheptanoate
CID 11745091
2-Oxodecyl acetate
CID 13261337
Heptan-3-yl hexanoate
CID 221688
Pentan-3-yl hexanoate
CID 221777
2-Acetoxycyclohexanone
CID 140237
2-Heptanol, pentanoate
CID 243676

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxoheptan-3-yl] acetate?
The IUPAC name of [(3R)-2-oxoheptan-3-yl] acetate (CID 101361297) is [(3R)-2-oxoheptan-3-yl] acetate.
What is the SMILES notation for [(3R)-2-oxoheptan-3-yl] acetate?
The canonical SMILES for [(3R)-2-oxoheptan-3-yl] acetate is CCCC[C@@H](OC(C)=O)C(C)=O.
What is the InChIKey of [(3R)-2-oxoheptan-3-yl] acetate?
The InChIKey is VKCMSBYAVUQGIV-SECBINFHSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-9(7(2)10)12-8(3)11/h9H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of [(3R)-2-oxoheptan-3-yl] acetate?
[(3R)-2-oxoheptan-3-yl] acetate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxoheptan-3-yl] acetate is sourced from PubChem (CID 101361297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).