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'}

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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).