chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene

C107H153Cl3 — CID 159400804

IUPACchloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene
SMILESC=CC.C=CC.CC(C)(C)Cc1c(Cl)cccc1Cl.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CCCl.CCc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C11H14Cl2.6C11H16.C8H10.2C7H8.2C3H6.C2H5Cl/c1-11(2,3)7-8-9(12)5-4-6-10(8)13;6*1-11(2,3)9-10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;2*1-3-2;1-2-3/h4-6H,7H2,1-3H3;6*4-8H,9H2,1-3H3;3-7H,2H2,1H3;2*2-6H,1H3;2*3H,1H2,2H3;2H2,1H3
InChIKeyLNHVDWPFUOLPJF-UHFFFAOYSA-N
MW1545.76 g/mol
LogP34.10
Rot. Bonds8

About chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene

chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene (PubChem CID 159400804) has the molecular formula C107H153Cl3 and a molecular weight of 1545.76 g/mol. Its IUPAC name is chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene.

Molecular Properties

Compound Namechloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene
PubChem CID159400804
Molecular FormulaC107H153Cl3
Molecular Weight1545.76 g/mol
Exact Mass1543.10
IUPAC Namechloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene
SMILESC=CC.C=CC.CC(C)(C)Cc1c(Cl)cccc1Cl.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CCCl.CCc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C11H14Cl2.6C11H16.C8H10.2C7H8.2C3H6.C2H5Cl/c1-11(2,3)7-8-9(12)5-4-6-10(8)13;6*1-11(2,3)9-10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;2*1-3-2;1-2-3/h4-6H,7H2,1-3H3;6*4-8H,9H2,1-3H3;3-7H,2H2,1H3;2*2-6H,1H3;2*3H,1H2,2H3;2H2,1H3
InChIKeyLNHVDWPFUOLPJF-UHFFFAOYSA-N
XLogP34.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001545.76
LogP ≤ 534.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene?
The IUPAC name of chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene (CID 159400804) is chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene.
What is the SMILES notation for chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene?
The canonical SMILES for chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene is C=CC.C=CC.CC(C)(C)Cc1c(Cl)cccc1Cl.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1.CCCl.CCc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene?
The InChIKey is LNHVDWPFUOLPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2.6C11H16.C8H10.2C7H8.2C3H6.C2H5Cl/c1-11(2,3)7-8-9(12)5-4-6-10(8)13;6*1-11(2,3)9-10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;2*1-3-2;1-2-3/h4-6H,7H2,1-3H3;6*4-8H,9H2,1-3H3;3-7H,2H2,1H3;2*2-6H,1H3;2*3H,1H2,2H3;2H2,1H3.
What are the key properties of chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene?
chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene has a molecular weight of 1545.76 g/mol, XLogP of 34.10, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;1,3-dichloro-2-(2,2-dimethylpropyl)benzene;hexakis(2,2-dimethylpropylbenzene);ethylbenzene;bis(prop-1-ene);toluene is sourced from PubChem (CID 159400804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).