4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one

C9H18O2 — CID 170366778

IUPAC4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one
SMILESCC(=O)CCO[C@@H](C)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)9(4)11-6-5-8(3)10/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyMWQNTZMPEVFYOO-VIFPVBQESA-N
MW158.24 g/mol
LogP2.03
Rot. Bonds5

About 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one

4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one (PubChem CID 170366778) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one.

Molecular Properties

Compound Name4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one
PubChem CID170366778
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one
SMILESCC(=O)CCO[C@@H](C)C(C)C
InChIInChI=1S/C9H18O2/c1-7(2)9(4)11-6-5-8(3)10/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyMWQNTZMPEVFYOO-VIFPVBQESA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one?
The IUPAC name of 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one (CID 170366778) is 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one.
What is the SMILES notation for 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one?
The canonical SMILES for 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one is CC(=O)CCO[C@@H](C)C(C)C.
What is the InChIKey of 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one?
The InChIKey is MWQNTZMPEVFYOO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)9(4)11-6-5-8(3)10/h7,9H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one?
4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one has a molecular weight of 158.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-methylbutan-2-yl]oxybutan-2-one is sourced from PubChem (CID 170366778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).