4,4-dimethylhexan-2-yl acetate

C10H20O2 — CID 20674031

IUPAC4,4-dimethylhexan-2-yl acetate
SMILESCCC(C)(C)CC(C)OC(C)=O
InChIInChI=1S/C10H20O2/c1-6-10(4,5)7-8(2)12-9(3)11/h8H,6-7H2,1-5H3
InChIKeyBMOFFVFLKHCHOM-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.76
Rot. Bonds4

About 4,4-dimethylhexan-2-yl acetate

4,4-dimethylhexan-2-yl acetate (PubChem CID 20674031) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4,4-dimethylhexan-2-yl acetate.

Molecular Properties

Compound Name4,4-dimethylhexan-2-yl acetate
PubChem CID20674031
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4,4-dimethylhexan-2-yl acetate
SMILESCCC(C)(C)CC(C)OC(C)=O
InChIInChI=1S/C10H20O2/c1-6-10(4,5)7-8(2)12-9(3)11/h8H,6-7H2,1-5H3
InChIKeyBMOFFVFLKHCHOM-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexan-2-yl acetate?
The IUPAC name of 4,4-dimethylhexan-2-yl acetate (CID 20674031) is 4,4-dimethylhexan-2-yl acetate.
What is the SMILES notation for 4,4-dimethylhexan-2-yl acetate?
The canonical SMILES for 4,4-dimethylhexan-2-yl acetate is CCC(C)(C)CC(C)OC(C)=O.
What is the InChIKey of 4,4-dimethylhexan-2-yl acetate?
The InChIKey is BMOFFVFLKHCHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-10(4,5)7-8(2)12-9(3)11/h8H,6-7H2,1-5H3.
What are the key properties of 4,4-dimethylhexan-2-yl acetate?
4,4-dimethylhexan-2-yl acetate has a molecular weight of 172.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexan-2-yl acetate is sourced from PubChem (CID 20674031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).