1-methoxybutan-2-olate

C5H10O2 — CID 148972331

IUPAC1-methoxybutan-2-olate
SMILES[CH2+]CC([O-])COC
InChIInChI=1S/C5H10O2/c1-3-5(6)4-7-2/h5H,1,3-4H2,2H3
InChIKeyPUCRQPNLSIQYKH-UHFFFAOYSA-N
MW102.13 g/mol
LogP-0.41
Rot. Bonds3

About 1-methoxybutan-2-olate

1-methoxybutan-2-olate (PubChem CID 148972331) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is 1-methoxybutan-2-olate.

Molecular Properties

Compound Name1-methoxybutan-2-olate
PubChem CID148972331
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Name1-methoxybutan-2-olate
SMILES[CH2+]CC([O-])COC
InChIInChI=1S/C5H10O2/c1-3-5(6)4-7-2/h5H,1,3-4H2,2H3
InChIKeyPUCRQPNLSIQYKH-UHFFFAOYSA-N
XLogP-0.41
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybutan-2-olate?
The IUPAC name of 1-methoxybutan-2-olate (CID 148972331) is 1-methoxybutan-2-olate.
What is the SMILES notation for 1-methoxybutan-2-olate?
The canonical SMILES for 1-methoxybutan-2-olate is [CH2+]CC([O-])COC.
What is the InChIKey of 1-methoxybutan-2-olate?
The InChIKey is PUCRQPNLSIQYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-3-5(6)4-7-2/h5H,1,3-4H2,2H3.
What are the key properties of 1-methoxybutan-2-olate?
1-methoxybutan-2-olate has a molecular weight of 102.13 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutan-2-olate is sourced from PubChem (CID 148972331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).