1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate

C64H94Cl2O2 — CID 159748866

IUPAC1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate
SMILESCCc1cc(CC)c(C)c(CC)c1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c(Cl)cccc1Cl.Cc1cc(C)c(C)c(C)c1.Cc1cccc(C)c1C.Cc1cccc(C)c1C.O.O
InChIInChI=1S/C16H26.C13H20.C10H14.2C9H12.C7H6Cl2.2H2O/c1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-5-11-8-12(6-2)10(4)13(7-3)9-11;1-7-5-8(2)10(4)9(3)6-7;2*1-7-5-4-6-8(2)9(7)3;1-5-6(8)3-2-4-7(5)9;;/h8-12H,1-7H3;8-9H,5-7H2,1-4H3;5-6H,1-4H3;2*4-6H,1-3H3;2-4H,1H3;2*1H2
InChIKeyLMNZUOOLXCEDOE-UHFFFAOYSA-N
MW966.36 g/mol
LogP18.84
Rot. Bonds6

About 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate

1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate (PubChem CID 159748866) has the molecular formula C64H94Cl2O2 and a molecular weight of 966.36 g/mol. Its IUPAC name is 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate.

Molecular Properties

Compound Name1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate
PubChem CID159748866
Molecular FormulaC64H94Cl2O2
Molecular Weight966.36 g/mol
Exact Mass964.66
IUPAC Name1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate
SMILESCCc1cc(CC)c(C)c(CC)c1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c(Cl)cccc1Cl.Cc1cc(C)c(C)c(C)c1.Cc1cccc(C)c1C.Cc1cccc(C)c1C.O.O
InChIInChI=1S/C16H26.C13H20.C10H14.2C9H12.C7H6Cl2.2H2O/c1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-5-11-8-12(6-2)10(4)13(7-3)9-11;1-7-5-8(2)10(4)9(3)6-7;2*1-7-5-4-6-8(2)9(7)3;1-5-6(8)3-2-4-7(5)9;;/h8-12H,1-7H3;8-9H,5-7H2,1-4H3;5-6H,1-4H3;2*4-6H,1-3H3;2-4H,1H3;2*1H2
InChIKeyLMNZUOOLXCEDOE-UHFFFAOYSA-N
XLogP18.84
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.36
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate with MolForge

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Related Compounds

1-tert-butyl-2-methylbenzene;1-chloro-2,3-dimethylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-3-prop-1-en-2-ylbenzene;1-ethyl-2,3-dimethylbenzene;methane;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene
CID 157341335
1,3-diethyl-2-methyl-5-propan-2-ylbenzene
CID 153439448
1,2,4-triethylbenzene;1,2,3-trimethylbenzene
CID 160595635
2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;ethane;1,1,1,2,3,3-hexadeuterio-2-methylbutane;2-methyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentadeuterio-2-methyl-2-(trideuteriomethyl)butane;1,2,3,5-tetramethylbenzene
CID 165039675
N-[1-(2,4-diethylphenyl)ethyl]-1-(2,4,6-trimethylphenyl)methanimine
CID 22483109
N-[(3-chloro-2-methylphenyl)-(3-ethylphenyl)methyl]ethanamine
CID 107102860
8-chloro-1-ethyl-3-methylnaphthalene
CID 169255808
N'-[2-amino-2-(2,4,6-triethylphenyl)ethyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 66808796
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-methylbenzene
CID 107099347
CID 15486274
CID 15486274
2,6-dichloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 65469512
[1-(3-chloro-2-methylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]hydrazine
CID 107103616

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate?
The IUPAC name of 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate (CID 159748866) is 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate.
What is the SMILES notation for 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate?
The canonical SMILES for 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate is CCc1cc(CC)c(C)c(CC)c1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c(Cl)cccc1Cl.Cc1cc(C)c(C)c(C)c1.Cc1cccc(C)c1C.Cc1cccc(C)c1C.O.O.
What is the InChIKey of 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate?
The InChIKey is LMNZUOOLXCEDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C13H20.C10H14.2C9H12.C7H6Cl2.2H2O/c1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-5-11-8-12(6-2)10(4)13(7-3)9-11;1-7-5-8(2)10(4)9(3)6-7;2*1-7-5-4-6-8(2)9(7)3;1-5-6(8)3-2-4-7(5)9;;/h8-12H,1-7H3;8-9H,5-7H2,1-4H3;5-6H,1-4H3;2*4-6H,1-3H3;2-4H,1H3;2*1H2.
What are the key properties of 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate?
1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate has a molecular weight of 966.36 g/mol, XLogP of 18.84, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-triethyl-2-methylbenzene;bis(1,2,3-trimethylbenzene);dihydrate is sourced from PubChem (CID 159748866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).