2-oxoheptan-3-yl acetate

C9H16O3 — CID 11171241

IUPAC2-oxoheptan-3-yl acetate
SMILESCCCCC(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
InChIKeyVKCMSBYAVUQGIV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds5

About 2-oxoheptan-3-yl acetate

2-oxoheptan-3-yl acetate (PubChem CID 11171241) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-oxoheptan-3-yl acetate.

Molecular Properties

Compound Name2-oxoheptan-3-yl acetate
PubChem CID11171241
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-oxoheptan-3-yl acetate
SMILESCCCCC(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
InChIKeyVKCMSBYAVUQGIV-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-oxoheptan-3-yl acetate?
The IUPAC name of 2-oxoheptan-3-yl acetate (CID 11171241) is 2-oxoheptan-3-yl acetate.
What is the SMILES notation for 2-oxoheptan-3-yl acetate?
The canonical SMILES for 2-oxoheptan-3-yl acetate is CCCCC(OC(C)=O)C(C)=O.
What is the InChIKey of 2-oxoheptan-3-yl acetate?
The InChIKey is VKCMSBYAVUQGIV-UHFFFAOYSA-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.
What are the key properties of 2-oxoheptan-3-yl acetate?
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 2-oxoheptan-3-yl acetate is sourced from PubChem (CID 11171241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).