butane;4-chloro-4-methylpentan-2-ol

C10H23ClO — CID 173456438

IUPACbutane;4-chloro-4-methylpentan-2-ol
SMILESCC(O)CC(C)(C)Cl.CCCC
InChIInChI=1S/C6H13ClO.C4H10/c1-5(8)4-6(2,3)7;1-3-4-2/h5,8H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyQTIYHERCIINQIY-UHFFFAOYSA-N
MW194.75 g/mol
LogP3.58
Rot. Bonds3

About butane;4-chloro-4-methylpentan-2-ol

butane;4-chloro-4-methylpentan-2-ol (PubChem CID 173456438) has the molecular formula C10H23ClO and a molecular weight of 194.75 g/mol. Its IUPAC name is butane;4-chloro-4-methylpentan-2-ol.

Molecular Properties

Compound Namebutane;4-chloro-4-methylpentan-2-ol
PubChem CID173456438
Molecular FormulaC10H23ClO
Molecular Weight194.75 g/mol
Exact Mass194.14
IUPAC Namebutane;4-chloro-4-methylpentan-2-ol
SMILESCC(O)CC(C)(C)Cl.CCCC
InChIInChI=1S/C6H13ClO.C4H10/c1-5(8)4-6(2,3)7;1-3-4-2/h5,8H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyQTIYHERCIINQIY-UHFFFAOYSA-N
XLogP3.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.75
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 butane;4-chloro-4-methylpentan-2-ol?
The IUPAC name of butane;4-chloro-4-methylpentan-2-ol (CID 173456438) is butane;4-chloro-4-methylpentan-2-ol.
What is the SMILES notation for butane;4-chloro-4-methylpentan-2-ol?
The canonical SMILES for butane;4-chloro-4-methylpentan-2-ol is CC(O)CC(C)(C)Cl.CCCC.
What is the InChIKey of butane;4-chloro-4-methylpentan-2-ol?
The InChIKey is QTIYHERCIINQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO.C4H10/c1-5(8)4-6(2,3)7;1-3-4-2/h5,8H,4H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;4-chloro-4-methylpentan-2-ol?
butane;4-chloro-4-methylpentan-2-ol has a molecular weight of 194.75 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-chloro-4-methylpentan-2-ol is sourced from PubChem (CID 173456438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).