4-methylpentan-2-yl acetate

C8H16O2 — CID 7959

IUPAC4-methylpentan-2-yl acetate
SMILESCC(=O)OC(C)CC(C)C
InChIInChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3
InChIKeyCPIVYSAVIPTCCX-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.98
Rot. Bonds3

About 4-methylpentan-2-yl acetate

4-methylpentan-2-yl acetate (PubChem CID 7959) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 4-methylpentan-2-yl acetate.

Molecular Properties

Compound Name4-methylpentan-2-yl acetate
PubChem CID7959
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name4-methylpentan-2-yl acetate
SMILESCC(=O)OC(C)CC(C)C
InChIInChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3
InChIKeyCPIVYSAVIPTCCX-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl acetate?
The IUPAC name of 4-methylpentan-2-yl acetate (CID 7959) is 4-methylpentan-2-yl acetate.
What is the SMILES notation for 4-methylpentan-2-yl acetate?
The canonical SMILES for 4-methylpentan-2-yl acetate is CC(=O)OC(C)CC(C)C.
What is the InChIKey of 4-methylpentan-2-yl acetate?
The InChIKey is CPIVYSAVIPTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3.
What are the key properties of 4-methylpentan-2-yl acetate?
4-methylpentan-2-yl acetate has a molecular weight of 144.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl acetate is sourced from PubChem (CID 7959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).