1-chloro-4-methoxybutan-2-ol

C5H11ClO2 — CID 15046735

IUPAC1-chloro-4-methoxybutan-2-ol
SMILESCOCCC(O)CCl
InChIInChI=1S/C5H11ClO2/c1-8-3-2-5(7)4-6/h5,7H,2-4H2,1H3
InChIKeyAGUQETAIZLEIHB-UHFFFAOYSA-N
MW138.59 g/mol
LogP0.62
Rot. Bonds4

About 1-chloro-4-methoxybutan-2-ol

1-chloro-4-methoxybutan-2-ol (PubChem CID 15046735) has the molecular formula C5H11ClO2 and a molecular weight of 138.59 g/mol. Its IUPAC name is 1-chloro-4-methoxybutan-2-ol.

Molecular Properties

Compound Name1-chloro-4-methoxybutan-2-ol
PubChem CID15046735
Molecular FormulaC5H11ClO2
Molecular Weight138.59 g/mol
Exact Mass138.04
IUPAC Name1-chloro-4-methoxybutan-2-ol
SMILESCOCCC(O)CCl
InChIInChI=1S/C5H11ClO2/c1-8-3-2-5(7)4-6/h5,7H,2-4H2,1H3
InChIKeyAGUQETAIZLEIHB-UHFFFAOYSA-N
XLogP0.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.59
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxybutan-2-ol?
The IUPAC name of 1-chloro-4-methoxybutan-2-ol (CID 15046735) is 1-chloro-4-methoxybutan-2-ol.
What is the SMILES notation for 1-chloro-4-methoxybutan-2-ol?
The canonical SMILES for 1-chloro-4-methoxybutan-2-ol is COCCC(O)CCl.
What is the InChIKey of 1-chloro-4-methoxybutan-2-ol?
The InChIKey is AGUQETAIZLEIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2/c1-8-3-2-5(7)4-6/h5,7H,2-4H2,1H3.
What are the key properties of 1-chloro-4-methoxybutan-2-ol?
1-chloro-4-methoxybutan-2-ol has a molecular weight of 138.59 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxybutan-2-ol is sourced from PubChem (CID 15046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).