1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate

C12H18O2 — CID 134586687

IUPAC1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate
SMILESC=Cc1ccc(C=C)c(C)c1C.O.O
InChIInChI=1S/C12H14.2H2O/c1-5-11-7-8-12(6-2)10(4)9(11)3;;/h5-8H,1-2H2,3-4H3;2*1H2
InChIKeyLTNNZZZHSWPOFD-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.94
Rot. Bonds2

About 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate

1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate (PubChem CID 134586687) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate.

Molecular Properties

Compound Name1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate
PubChem CID134586687
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate
SMILESC=Cc1ccc(C=C)c(C)c1C.O.O
InChIInChI=1S/C12H14.2H2O/c1-5-11-7-8-12(6-2)10(4)9(11)3;;/h5-8H,1-2H2,3-4H3;2*1H2
InChIKeyLTNNZZZHSWPOFD-UHFFFAOYSA-N
XLogP1.94
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate?
The IUPAC name of 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate (CID 134586687) is 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate.
What is the SMILES notation for 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate?
The canonical SMILES for 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate is C=Cc1ccc(C=C)c(C)c1C.O.O.
What is the InChIKey of 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate?
The InChIKey is LTNNZZZHSWPOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.2H2O/c1-5-11-7-8-12(6-2)10(4)9(11)3;;/h5-8H,1-2H2,3-4H3;2*1H2.
What are the key properties of 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate?
1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate has a molecular weight of 194.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenyl)-2,3-dimethylbenzene;dihydrate is sourced from PubChem (CID 134586687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).