2,5-dimethylhexyl acetate

C10H20O2 — CID 90020662

IUPAC2,5-dimethylhexyl acetate
SMILESCC(=O)OCC(C)CCC(C)C
InChIInChI=1S/C10H20O2/c1-8(2)5-6-9(3)7-12-10(4)11/h8-9H,5-7H2,1-4H3
InChIKeyWPOHDQWGBKILAQ-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.62
Rot. Bonds5

About 2,5-dimethylhexyl acetate

2,5-dimethylhexyl acetate (PubChem CID 90020662) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,5-dimethylhexyl acetate.

Molecular Properties

Compound Name2,5-dimethylhexyl acetate
PubChem CID90020662
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2,5-dimethylhexyl acetate
SMILESCC(=O)OCC(C)CCC(C)C
InChIInChI=1S/C10H20O2/c1-8(2)5-6-9(3)7-12-10(4)11/h8-9H,5-7H2,1-4H3
InChIKeyWPOHDQWGBKILAQ-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexyl acetate?
The IUPAC name of 2,5-dimethylhexyl acetate (CID 90020662) is 2,5-dimethylhexyl acetate.
What is the SMILES notation for 2,5-dimethylhexyl acetate?
The canonical SMILES for 2,5-dimethylhexyl acetate is CC(=O)OCC(C)CCC(C)C.
What is the InChIKey of 2,5-dimethylhexyl acetate?
The InChIKey is WPOHDQWGBKILAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)5-6-9(3)7-12-10(4)11/h8-9H,5-7H2,1-4H3.
What are the key properties of 2,5-dimethylhexyl acetate?
2,5-dimethylhexyl acetate has a molecular weight of 172.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexyl acetate is sourced from PubChem (CID 90020662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).