2,3,4-trimethylpentan-3-yl acetate

C10H20O2 — CID 54485921

IUPAC2,3,4-trimethylpentan-3-yl acetate
SMILESCC(=O)OC(C)(C(C)C)C(C)C
InChIInChI=1S/C10H20O2/c1-7(2)10(6,8(3)4)12-9(5)11/h7-8H,1-6H3
InChIKeyXSHFQVMIVZWTQL-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.62
Rot. Bonds3

About 2,3,4-trimethylpentan-3-yl acetate

2,3,4-trimethylpentan-3-yl acetate (PubChem CID 54485921) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,3,4-trimethylpentan-3-yl acetate.

Molecular Properties

Compound Name2,3,4-trimethylpentan-3-yl acetate
PubChem CID54485921
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2,3,4-trimethylpentan-3-yl acetate
SMILESCC(=O)OC(C)(C(C)C)C(C)C
InChIInChI=1S/C10H20O2/c1-7(2)10(6,8(3)4)12-9(5)11/h7-8H,1-6H3
InChIKeyXSHFQVMIVZWTQL-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2,3,4-trimethylpentan-3-yl acetate?
The IUPAC name of 2,3,4-trimethylpentan-3-yl acetate (CID 54485921) is 2,3,4-trimethylpentan-3-yl acetate.
What is the SMILES notation for 2,3,4-trimethylpentan-3-yl acetate?
The canonical SMILES for 2,3,4-trimethylpentan-3-yl acetate is CC(=O)OC(C)(C(C)C)C(C)C.
What is the InChIKey of 2,3,4-trimethylpentan-3-yl acetate?
The InChIKey is XSHFQVMIVZWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)10(6,8(3)4)12-9(5)11/h7-8H,1-6H3.
What are the key properties of 2,3,4-trimethylpentan-3-yl acetate?
2,3,4-trimethylpentan-3-yl acetate has a molecular weight of 172.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylpentan-3-yl acetate is sourced from PubChem (CID 54485921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).