chloromethane;tris(cyclopentane);methanol;dihydrate

C21H55Cl3O5 — CID 159406939

IUPACchloromethane;tris(cyclopentane);methanol;dihydrate
SMILESC1CCCC1.C1CCCC1.C1CCCC1.CCl.CCl.CCl.CO.CO.CO.O.O
InChIInChI=1S/3C5H10.3CH3Cl.3CH4O.2H2O/c3*1-2-4-5-3-1;6*1-2;;/h3*1-5H2;3*1H3;3*2H,1H3;2*1H2
InChIKeyIEJCMZYYCOBCIQ-UHFFFAOYSA-N
MW494.03 g/mol
LogP5.59
Rot. Bonds

About chloromethane;tris(cyclopentane);methanol;dihydrate

chloromethane;tris(cyclopentane);methanol;dihydrate (PubChem CID 159406939) has the molecular formula C21H55Cl3O5 and a molecular weight of 494.03 g/mol. Its IUPAC name is chloromethane;tris(cyclopentane);methanol;dihydrate.

Molecular Properties

Compound Namechloromethane;tris(cyclopentane);methanol;dihydrate
PubChem CID159406939
Molecular FormulaC21H55Cl3O5
Molecular Weight494.03 g/mol
Exact Mass492.31
IUPAC Namechloromethane;tris(cyclopentane);methanol;dihydrate
SMILESC1CCCC1.C1CCCC1.C1CCCC1.CCl.CCl.CCl.CO.CO.CO.O.O
InChIInChI=1S/3C5H10.3CH3Cl.3CH4O.2H2O/c3*1-2-4-5-3-1;6*1-2;;/h3*1-5H2;3*1H3;3*2H,1H3;2*1H2
InChIKeyIEJCMZYYCOBCIQ-UHFFFAOYSA-N
XLogP5.59
TPSA123.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of chloromethane;tris(cyclopentane);methanol;dihydrate?
The IUPAC name of chloromethane;tris(cyclopentane);methanol;dihydrate (CID 159406939) is chloromethane;tris(cyclopentane);methanol;dihydrate.
What is the SMILES notation for chloromethane;tris(cyclopentane);methanol;dihydrate?
The canonical SMILES for chloromethane;tris(cyclopentane);methanol;dihydrate is C1CCCC1.C1CCCC1.C1CCCC1.CCl.CCl.CCl.CO.CO.CO.O.O.
What is the InChIKey of chloromethane;tris(cyclopentane);methanol;dihydrate?
The InChIKey is IEJCMZYYCOBCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H10.3CH3Cl.3CH4O.2H2O/c3*1-2-4-5-3-1;6*1-2;;/h3*1-5H2;3*1H3;3*2H,1H3;2*1H2.
What are the key properties of chloromethane;tris(cyclopentane);methanol;dihydrate?
chloromethane;tris(cyclopentane);methanol;dihydrate has a molecular weight of 494.03 g/mol, XLogP of 5.59, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;tris(cyclopentane);methanol;dihydrate is sourced from PubChem (CID 159406939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).