bis(1-ethyl-4-methylbenzene);hydrate

C18H26O — CID 175281588

IUPACbis(1-ethyl-4-methylbenzene);hydrate
SMILESCCc1ccc(C)cc1.CCc1ccc(C)cc1.O
InChIInChI=1S/2C9H12.H2O/c2*1-3-9-6-4-8(2)5-7-9;/h2*4-7H,3H2,1-2H3;1H2
InChIKeyZXWYZZBKWRPLAL-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.29
Rot. Bonds2

About bis(1-ethyl-4-methylbenzene);hydrate

bis(1-ethyl-4-methylbenzene);hydrate (PubChem CID 175281588) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is bis(1-ethyl-4-methylbenzene);hydrate.

Molecular Properties

Compound Namebis(1-ethyl-4-methylbenzene);hydrate
PubChem CID175281588
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Namebis(1-ethyl-4-methylbenzene);hydrate
SMILESCCc1ccc(C)cc1.CCc1ccc(C)cc1.O
InChIInChI=1S/2C9H12.H2O/c2*1-3-9-6-4-8(2)5-7-9;/h2*4-7H,3H2,1-2H3;1H2
InChIKeyZXWYZZBKWRPLAL-UHFFFAOYSA-N
XLogP4.29
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-ethyl-4-methylbenzene;propane
CID 144580802
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
ethane;1-ethyl-4-methylbenzene;fluoromethane
CID 142146910
1-ethyl-4-methylbenzene;1,2,3,4,5-pentamethylcyclopentane
CID 91344204
1-ethyl-4-methylbenzene;hydroxy(methyl)silane
CID 160772634
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
ethane;1-ethyl-4-methylbenzene;prop-1-ene
CID 143347591
butane;1-ethyl-4-methylbenzene;methane;2-methylpropane
CID 160516837
1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
CID 158740154
alumane;1,4-diethylbenzene
CID 174296012
1,4-diethylbenzene;ethane
CID 91207141

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-4-methylbenzene);hydrate?
The IUPAC name of bis(1-ethyl-4-methylbenzene);hydrate (CID 175281588) is bis(1-ethyl-4-methylbenzene);hydrate.
What is the SMILES notation for bis(1-ethyl-4-methylbenzene);hydrate?
The canonical SMILES for bis(1-ethyl-4-methylbenzene);hydrate is CCc1ccc(C)cc1.CCc1ccc(C)cc1.O.
What is the InChIKey of bis(1-ethyl-4-methylbenzene);hydrate?
The InChIKey is ZXWYZZBKWRPLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12.H2O/c2*1-3-9-6-4-8(2)5-7-9;/h2*4-7H,3H2,1-2H3;1H2.
What are the key properties of bis(1-ethyl-4-methylbenzene);hydrate?
bis(1-ethyl-4-methylbenzene);hydrate has a molecular weight of 258.40 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-4-methylbenzene);hydrate is sourced from PubChem (CID 175281588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).