ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate

C22H30O3 — CID 168749372

IUPACethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C22H30O3/c1-6-24-22(23)19(5)16-20-10-12-21(13-11-20)25-15-14-18(4)9-7-8-17(2)3/h8,10-14,16H,6-7,9,15H2,1-5H3/b18-14+,19-16+
InChIKeyJQUVZXTWTBTCQR-HEXAJMLYSA-N
MW342.48 g/mol
LogP5.72
Rot. Bonds9

About ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate (PubChem CID 168749372) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
PubChem CID168749372
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Nameethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C22H30O3/c1-6-24-22(23)19(5)16-20-10-12-21(13-11-20)25-15-14-18(4)9-7-8-17(2)3/h8,10-14,16H,6-7,9,15H2,1-5H3/b18-14+,19-16+
InChIKeyJQUVZXTWTBTCQR-HEXAJMLYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
prop-2-enyl (E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 131745000
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate (CID 168749372) is ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate?
The InChIKey is JQUVZXTWTBTCQR-HEXAJMLYSA-N. The full InChI is InChI=1S/C22H30O3/c1-6-24-22(23)19(5)16-20-10-12-21(13-11-20)25-15-14-18(4)9-7-8-17(2)3/h8,10-14,16H,6-7,9,15H2,1-5H3/b18-14+,19-16+.
What are the key properties of ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate has a molecular weight of 342.48 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 168749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).