1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene

C21H34O2 — CID 122225849

IUPAC1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene
SMILESC=C[C@@H](CCCCCCCCC)[C@H](OC)c1ccc(OC)cc1
InChIInChI=1S/C21H34O2/c1-5-7-8-9-10-11-12-13-18(6-2)21(23-4)19-14-16-20(22-3)17-15-19/h6,14-18,21H,2,5,7-13H2,1,3-4H3/t18-,21-/m0/s1
InChIKeyCHDIPYDDLHVINZ-RXVVDRJESA-N
MW318.50 g/mol
LogP6.33
Rot. Bonds13

About 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene

1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene (PubChem CID 122225849) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene
PubChem CID122225849
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene
SMILESC=C[C@@H](CCCCCCCCC)[C@H](OC)c1ccc(OC)cc1
InChIInChI=1S/C21H34O2/c1-5-7-8-9-10-11-12-13-18(6-2)21(23-4)19-14-16-20(22-3)17-15-19/h6,14-18,21H,2,5,7-13H2,1,3-4H3/t18-,21-/m0/s1
InChIKeyCHDIPYDDLHVINZ-RXVVDRJESA-N
XLogP6.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
1-[(1R,2R)-1-ethenyl-2-(4-methoxyphenoxy)heptoxy]-4-methoxybenzene
CID 102097500
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526
(9R,10R)-10-ethenyl-9-methoxynonadecane
CID 102492829
1-(4-methoxyphenyl)heptylhydrazine
CID 105190916
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
1-hexoxy-1-(4-methoxyphenyl)propan-2-amine
CID 55016012
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene?
The IUPAC name of 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene (CID 122225849) is 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene is C=C[C@@H](CCCCCCCCC)[C@H](OC)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene?
The InChIKey is CHDIPYDDLHVINZ-RXVVDRJESA-N. The full InChI is InChI=1S/C21H34O2/c1-5-7-8-9-10-11-12-13-18(6-2)21(23-4)19-14-16-20(22-3)17-15-19/h6,14-18,21H,2,5,7-13H2,1,3-4H3/t18-,21-/m0/s1.
What are the key properties of 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene?
1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene has a molecular weight of 318.50 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene is sourced from PubChem (CID 122225849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).