ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene

C20H36O — CID 177026748

IUPACethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene
SMILESC=C.C=C/C=C(\C)Oc1ccc(C)cc1.CC.CC.CC
InChIInChI=1S/C12H14O.3C2H6.C2H4/c1-4-5-11(3)13-12-8-6-10(2)7-9-12;4*1-2/h4-9H,1H2,2-3H3;3*1-2H3;1-2H2/b11-5+;;;;
InChIKeyJURGONVRKPCLGT-NOJKMYKQSA-N
MW292.51 g/mol
LogP7.34
Rot. Bonds3

About ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene

ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene (PubChem CID 177026748) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene.

Molecular Properties

Compound Nameethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene
PubChem CID177026748
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Nameethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene
SMILESC=C.C=C/C=C(\C)Oc1ccc(C)cc1.CC.CC.CC
InChIInChI=1S/C12H14O.3C2H6.C2H4/c1-4-5-11(3)13-12-8-6-10(2)7-9-12;4*1-2/h4-9H,1H2,2-3H3;3*1-2H3;1-2H2/b11-5+;;;;
InChIKeyJURGONVRKPCLGT-NOJKMYKQSA-N
XLogP7.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-but-2-en-2-yl]oxy-4-methylbenzene
CID 89339068
ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene
CID 144511100
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021
ethane;[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxybenzene
CID 143117952
1-methyl-4-penta-1,3-dien-3-yloxybenzene
CID 123811564
bis(4-methylphenyl) carbonate;ethane
CID 145416039
1-methyl-4-[4-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]phenoxy]benzene
CID 142908049
(4-methylphenyl) acetate;zinc
CID 159589232
buta-1,3-diene;ethane;prop-1-ene;1,4-xylene
CID 142250426
2-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxyphenol
CID 169209301
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxy-1,2-dimethylbenzene
CID 167001306
ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene
CID 142087895

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene?
The IUPAC name of ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene (CID 177026748) is ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene.
What is the SMILES notation for ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene?
The canonical SMILES for ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene is C=C.C=C/C=C(\C)Oc1ccc(C)cc1.CC.CC.CC.
What is the InChIKey of ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene?
The InChIKey is JURGONVRKPCLGT-NOJKMYKQSA-N. The full InChI is InChI=1S/C12H14O.3C2H6.C2H4/c1-4-5-11(3)13-12-8-6-10(2)7-9-12;4*1-2/h4-9H,1H2,2-3H3;3*1-2H3;1-2H2/b11-5+;;;;.
What are the key properties of ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene?
ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene has a molecular weight of 292.51 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene is sourced from PubChem (CID 177026748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).