chloromethane;cumene;ethane

C43H69Cl — CID 160847695

IUPACchloromethane;cumene;ethane
SMILESCC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CCl
InChIInChI=1S/4C9H12.3C2H6.CH3Cl/c4*1-8(2)9-6-4-3-5-7-9;4*1-2/h4*3-8H,1-2H3;3*1-2H3;1H3
InChIKeySIVWLZKGDHQFRU-UHFFFAOYSA-N
MW621.48 g/mol
LogP15.17
Rot. Bonds4

About chloromethane;cumene;ethane

chloromethane;cumene;ethane (PubChem CID 160847695) has the molecular formula C43H69Cl and a molecular weight of 621.48 g/mol. Its IUPAC name is chloromethane;cumene;ethane.

Molecular Properties

Compound Namechloromethane;cumene;ethane
PubChem CID160847695
Molecular FormulaC43H69Cl
Molecular Weight621.48 g/mol
Exact Mass620.51
IUPAC Namechloromethane;cumene;ethane
SMILESCC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CCl
InChIInChI=1S/4C9H12.3C2H6.CH3Cl/c4*1-8(2)9-6-4-3-5-7-9;4*1-2/h4*3-8H,1-2H3;3*1-2H3;1H3
InChIKeySIVWLZKGDHQFRU-UHFFFAOYSA-N
XLogP15.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.48
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cumene;ethane
CID 54306132
CID 160506105
CID 160506105
cumene;ethane;bis(2-methylpropane)
CID 161044029
cumene
CID 161227923
benzene;cumene
CID 157215889
propan-2-ylcyclodecapentaene
CID 123508933
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480
cumene;2-methylpropane
CID 90828344
CID 159310434
CID 159310434
cumene;ethane;1-phenylethylbenzene
CID 158118082
cumene;methanethiol
CID 170640582

Frequently Asked Questions

What is the IUPAC name of chloromethane;cumene;ethane?
The IUPAC name of chloromethane;cumene;ethane (CID 160847695) is chloromethane;cumene;ethane.
What is the SMILES notation for chloromethane;cumene;ethane?
The canonical SMILES for chloromethane;cumene;ethane is CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CCl.
What is the InChIKey of chloromethane;cumene;ethane?
The InChIKey is SIVWLZKGDHQFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H12.3C2H6.CH3Cl/c4*1-8(2)9-6-4-3-5-7-9;4*1-2/h4*3-8H,1-2H3;3*1-2H3;1H3.
What are the key properties of chloromethane;cumene;ethane?
chloromethane;cumene;ethane has a molecular weight of 621.48 g/mol, XLogP of 15.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;cumene;ethane is sourced from PubChem (CID 160847695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).