2-methylpropyl acetate

C6H12O2 — CID 8038

IUPAC2-methylpropyl acetate
SMILESCC(=O)OCC(C)C
InChIInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChIKeyGJRQTCIYDGXPES-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.21
Rot. Bonds2

About 2-methylpropyl acetate

2-methylpropyl acetate (PubChem CID 8038) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-methylpropyl acetate.

Molecular Properties

Compound Name2-methylpropyl acetate
PubChem CID8038
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2-methylpropyl acetate
SMILESCC(=O)OCC(C)C
InChIInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChIKeyGJRQTCIYDGXPES-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl acetate?
The IUPAC name of 2-methylpropyl acetate (CID 8038) is 2-methylpropyl acetate.
What is the SMILES notation for 2-methylpropyl acetate?
The canonical SMILES for 2-methylpropyl acetate is CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl acetate?
The InChIKey is GJRQTCIYDGXPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3.
What are the key properties of 2-methylpropyl acetate?
2-methylpropyl acetate has a molecular weight of 116.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl acetate is sourced from PubChem (CID 8038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).