2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane

C16H28 — CID 144812182

IUPAC2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane
SMILESC/C=C(/C)c1c(C)cccc1C.CC.CC
InChIInChI=1S/C12H16.2C2H6/c1-5-9(2)12-10(3)7-6-8-11(12)4;2*1-2/h5-8H,1-4H3;2*1-2H3/b9-5-;;
InChIKeyQLEDSKGYRUIPQT-XDYVNXDCSA-N
MW220.40 g/mol
LogP5.78
Rot. Bonds1

About 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane

2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane (PubChem CID 144812182) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane.

Molecular Properties

Compound Name2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane
PubChem CID144812182
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane
SMILESC/C=C(/C)c1c(C)cccc1C.CC.CC
InChIInChI=1S/C12H16.2C2H6/c1-5-9(2)12-10(3)7-6-8-11(12)4;2*1-2/h5-8H,1-4H3;2*1-2H3/b9-5-;;
InChIKeyQLEDSKGYRUIPQT-XDYVNXDCSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(E)-but-2-en-2-yl]-2-methylbenzene
CID 12835573
3-[(Z)-but-2-en-2-yl]-1-fluoro-2,4-dimethylbenzene
CID 170757404
2-[(E)-but-2-en-2-yl]-1,3-dimethoxybenzene
CID 119094700
ethane;1-ethenyl-3-methyl-2-prop-1-en-2-ylbenzene
CID 144517802
1-[(E)-but-2-en-2-yl]-2-ethyl-3-methylbenzene
CID 178110448
2-[(E)-but-2-en-2-yl]-6-methylbenzaldehyde
CID 142437839
1,3-dimethyl-2-(4-methylpenta-1,3-dien-2-yl)benzene
CID 174000600
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
CID 83950074
1,3-dimethyl-2-[(4Z,6E)-2-methylocta-2,4,6-trien-3-yl]benzene
CID 143026644
ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene
CID 163302643
(NE)-N-[1-(2,6-dimethylphenyl)ethylidene]thiohydroxylamine
CID 169233004

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane?
The IUPAC name of 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane (CID 144812182) is 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane.
What is the SMILES notation for 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane?
The canonical SMILES for 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane is C/C=C(/C)c1c(C)cccc1C.CC.CC.
What is the InChIKey of 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane?
The InChIKey is QLEDSKGYRUIPQT-XDYVNXDCSA-N. The full InChI is InChI=1S/C12H16.2C2H6/c1-5-9(2)12-10(3)7-6-8-11(12)4;2*1-2/h5-8H,1-4H3;2*1-2H3/b9-5-;;.
What are the key properties of 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane?
2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane has a molecular weight of 220.40 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-en-2-yl]-1,3-dimethylbenzene;ethane is sourced from PubChem (CID 144812182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).