3-methoxybutan-2-one

C5H10O2 — CID 12500500

IUPAC3-methoxybutan-2-one
SMILESCOC(C)C(C)=O
InChIInChI=1S/C5H10O2/c1-4(6)5(2)7-3/h5H,1-3H3
InChIKeyDLPGPGQJLPODMY-UHFFFAOYSA-N
MW102.13 g/mol
LogP0.61
Rot. Bonds2

About 3-methoxybutan-2-one

3-methoxybutan-2-one (PubChem CID 12500500) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is 3-methoxybutan-2-one.

Molecular Properties

Compound Name3-methoxybutan-2-one
PubChem CID12500500
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Name3-methoxybutan-2-one
SMILESCOC(C)C(C)=O
InChIInChI=1S/C5H10O2/c1-4(6)5(2)7-3/h5H,1-3H3
InChIKeyDLPGPGQJLPODMY-UHFFFAOYSA-N
XLogP0.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutan-2-one?
The IUPAC name of 3-methoxybutan-2-one (CID 12500500) is 3-methoxybutan-2-one.
What is the SMILES notation for 3-methoxybutan-2-one?
The canonical SMILES for 3-methoxybutan-2-one is COC(C)C(C)=O.
What is the InChIKey of 3-methoxybutan-2-one?
The InChIKey is DLPGPGQJLPODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-4(6)5(2)7-3/h5H,1-3H3.
What are the key properties of 3-methoxybutan-2-one?
3-methoxybutan-2-one has a molecular weight of 102.13 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutan-2-one is sourced from PubChem (CID 12500500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).