2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol

C8H17ClO2 — CID 59446359

IUPAC2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESCCC(Cl)C(O)OC(C)(C)C
InChIInChI=1S/C8H17ClO2/c1-5-6(9)7(10)11-8(2,3)4/h6-7,10H,5H2,1-4H3
InChIKeyRVDWUJRDXKGROI-UHFFFAOYSA-N
MW180.67 g/mol
LogP2.14
Rot. Bonds3

About 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol

2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol (PubChem CID 59446359) has the molecular formula C8H17ClO2 and a molecular weight of 180.67 g/mol. Its IUPAC name is 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol.

Molecular Properties

Compound Name2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
PubChem CID59446359
Molecular FormulaC8H17ClO2
Molecular Weight180.67 g/mol
Exact Mass180.09
IUPAC Name2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESCCC(Cl)C(O)OC(C)(C)C
InChIInChI=1S/C8H17ClO2/c1-5-6(9)7(10)11-8(2,3)4/h6-7,10H,5H2,1-4H3
InChIKeyRVDWUJRDXKGROI-UHFFFAOYSA-N
XLogP2.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.67
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The IUPAC name of 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol (CID 59446359) is 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol.
What is the SMILES notation for 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The canonical SMILES for 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol is CCC(Cl)C(O)OC(C)(C)C.
What is the InChIKey of 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The InChIKey is RVDWUJRDXKGROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2/c1-5-6(9)7(10)11-8(2,3)4/h6-7,10H,5H2,1-4H3.
What are the key properties of 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol?
2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol has a molecular weight of 180.67 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2-methylpropan-2-yl)oxy]butan-1-ol is sourced from PubChem (CID 59446359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).