butan-2-yl butanoate

C8H16O2 — CID 13174

IUPACbutan-2-yl butanoate
SMILESCCCC(=O)OC(C)CC
InChIInChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyQJHDFBAAFGELLO-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.13
Rot. Bonds4

About butan-2-yl butanoate

butan-2-yl butanoate (PubChem CID 13174) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is butan-2-yl butanoate.

Molecular Properties

Compound Namebutan-2-yl butanoate
PubChem CID13174
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namebutan-2-yl butanoate
SMILESCCCC(=O)OC(C)CC
InChIInChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyQJHDFBAAFGELLO-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl butanoate?
The IUPAC name of butan-2-yl butanoate (CID 13174) is butan-2-yl butanoate.
What is the SMILES notation for butan-2-yl butanoate?
The canonical SMILES for butan-2-yl butanoate is CCCC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl butanoate?
The InChIKey is QJHDFBAAFGELLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3.
What are the key properties of butan-2-yl butanoate?
butan-2-yl butanoate has a molecular weight of 144.21 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl butanoate is sourced from PubChem (CID 13174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).