3,3-dimethylpentan-2-yl acetate

C9H18O2 — CID 55253134

IUPAC3,3-dimethylpentan-2-yl acetate
SMILESCCC(C)(C)C(C)OC(C)=O
InChIInChI=1S/C9H18O2/c1-6-9(4,5)7(2)11-8(3)10/h7H,6H2,1-5H3
InChIKeyTZFCQMVCWHCODU-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.37
Rot. Bonds3

About 3,3-dimethylpentan-2-yl acetate

3,3-dimethylpentan-2-yl acetate (PubChem CID 55253134) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3,3-dimethylpentan-2-yl acetate.

Molecular Properties

Compound Name3,3-dimethylpentan-2-yl acetate
PubChem CID55253134
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3,3-dimethylpentan-2-yl acetate
SMILESCCC(C)(C)C(C)OC(C)=O
InChIInChI=1S/C9H18O2/c1-6-9(4,5)7(2)11-8(3)10/h7H,6H2,1-5H3
InChIKeyTZFCQMVCWHCODU-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentan-2-yl acetate?
The IUPAC name of 3,3-dimethylpentan-2-yl acetate (CID 55253134) is 3,3-dimethylpentan-2-yl acetate.
What is the SMILES notation for 3,3-dimethylpentan-2-yl acetate?
The canonical SMILES for 3,3-dimethylpentan-2-yl acetate is CCC(C)(C)C(C)OC(C)=O.
What is the InChIKey of 3,3-dimethylpentan-2-yl acetate?
The InChIKey is TZFCQMVCWHCODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6-9(4,5)7(2)11-8(3)10/h7H,6H2,1-5H3.
What are the key properties of 3,3-dimethylpentan-2-yl acetate?
3,3-dimethylpentan-2-yl acetate has a molecular weight of 158.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentan-2-yl acetate is sourced from PubChem (CID 55253134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).