5,5-dimethylheptan-2-yl acetate

C11H22O2 — CID 173167718

IUPAC5,5-dimethylheptan-2-yl acetate
SMILESCCC(C)(C)CCC(C)OC(C)=O
InChIInChI=1S/C11H22O2/c1-6-11(4,5)8-7-9(2)13-10(3)12/h9H,6-8H2,1-5H3
InChIKeyGRJYOUKSEKJCBQ-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.15
Rot. Bonds5

About 5,5-dimethylheptan-2-yl acetate

5,5-dimethylheptan-2-yl acetate (PubChem CID 173167718) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 5,5-dimethylheptan-2-yl acetate.

Molecular Properties

Compound Name5,5-dimethylheptan-2-yl acetate
PubChem CID173167718
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name5,5-dimethylheptan-2-yl acetate
SMILESCCC(C)(C)CCC(C)OC(C)=O
InChIInChI=1S/C11H22O2/c1-6-11(4,5)8-7-9(2)13-10(3)12/h9H,6-8H2,1-5H3
InChIKeyGRJYOUKSEKJCBQ-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylheptan-2-yl acetate?
The IUPAC name of 5,5-dimethylheptan-2-yl acetate (CID 173167718) is 5,5-dimethylheptan-2-yl acetate.
What is the SMILES notation for 5,5-dimethylheptan-2-yl acetate?
The canonical SMILES for 5,5-dimethylheptan-2-yl acetate is CCC(C)(C)CCC(C)OC(C)=O.
What is the InChIKey of 5,5-dimethylheptan-2-yl acetate?
The InChIKey is GRJYOUKSEKJCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-6-11(4,5)8-7-9(2)13-10(3)12/h9H,6-8H2,1-5H3.
What are the key properties of 5,5-dimethylheptan-2-yl acetate?
5,5-dimethylheptan-2-yl acetate has a molecular weight of 186.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylheptan-2-yl acetate is sourced from PubChem (CID 173167718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).