chloroform;3-methylbutan-1-ol

C29H36Cl72O — CID 173101838

IUPACchloroform;3-methylbutan-1-ol
SMILESCC(C)CCO.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C5H12O.24CHCl3/c1-5(2)3-4-6;24*2-1(3)4/h5-6H,3-4H2,1-2H3;24*1H
InChIKeyCSNGCTYDDPPWQE-UHFFFAOYSA-N
MW2953.22 g/mol
LogP48.70
Rot. Bonds2

About chloroform;3-methylbutan-1-ol

chloroform;3-methylbutan-1-ol (PubChem CID 173101838) has the molecular formula C29H36Cl72O and a molecular weight of 2953.22 g/mol. Its IUPAC name is chloroform;3-methylbutan-1-ol.

Molecular Properties

Compound Namechloroform;3-methylbutan-1-ol
PubChem CID173101838
Molecular FormulaC29H36Cl72O
Molecular Weight2953.22 g/mol
Exact Mass2918.03
IUPAC Namechloroform;3-methylbutan-1-ol
SMILESCC(C)CCO.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C5H12O.24CHCl3/c1-5(2)3-4-6;24*2-1(3)4/h5-6H,3-4H2,1-2H3;24*1H
InChIKeyCSNGCTYDDPPWQE-UHFFFAOYSA-N
XLogP48.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002953.22
LogP ≤ 548.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;3-methylbutan-1-ol
CID 174734037
sodium;hydride;3-methylbutan-1-ol
CID 173128134
chloro hypochlorite;bis(3-methylbutan-1-ol);vanadium
CID 88737111
ethane;3-methylbutan-1-ol;propane
CID 163391548
formyl chloride;3-methylbutan-1-ol
CID 88598720
acetonitrile;3-methylbutan-1-ol
CID 161349190
acetonitrile;3-methylbutan-1-ol;hydrate
CID 87881666
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
chloroform;2-methylpropan-1-ol
CID 22625576
butan-1-ol;dichloromethane;3-methylbutan-1-ol
CID 174966055
2-methylbutan-2-ol;3-methylbutan-1-ol
CID 159050772
3-methylbutan-1-ol;9-methyldecan-1-ol;11-methyldodecan-1-ol;6-methylheptan-1-ol;5-methylhexan-1-ol;8-methylnonan-1-ol;7-methyloctan-1-ol;4-methylpentan-1-ol;12-methyltridecan-1-ol;10-methylundecan-1-ol
CID 161175838

Frequently Asked Questions

What is the IUPAC name of chloroform;3-methylbutan-1-ol?
The IUPAC name of chloroform;3-methylbutan-1-ol (CID 173101838) is chloroform;3-methylbutan-1-ol.
What is the SMILES notation for chloroform;3-methylbutan-1-ol?
The canonical SMILES for chloroform;3-methylbutan-1-ol is CC(C)CCO.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of chloroform;3-methylbutan-1-ol?
The InChIKey is CSNGCTYDDPPWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.24CHCl3/c1-5(2)3-4-6;24*2-1(3)4/h5-6H,3-4H2,1-2H3;24*1H.
What are the key properties of chloroform;3-methylbutan-1-ol?
chloroform;3-methylbutan-1-ol has a molecular weight of 2953.22 g/mol, XLogP of 48.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;3-methylbutan-1-ol is sourced from PubChem (CID 173101838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).