[(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene

C21H34O — CID 102007722

IUPAC[(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene
SMILESCCCCCC/C(C)=C/CC(C)(C)COCc1ccccc1
InChIInChI=1S/C21H34O/c1-5-6-7-9-12-19(2)15-16-21(3,4)18-22-17-20-13-10-8-11-14-20/h8,10-11,13-15H,5-7,9,12,16-18H2,1-4H3/b19-15+
InChIKeyXZQROXHHMNXUGF-XDJHFCHBSA-N
MW302.50 g/mol
LogP6.54
Rot. Bonds11

About [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene

[(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene (PubChem CID 102007722) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene
PubChem CID102007722
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name[(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene
SMILESCCCCCC/C(C)=C/CC(C)(C)COCc1ccccc1
InChIInChI=1S/C21H34O/c1-5-6-7-9-12-19(2)15-16-21(3,4)18-22-17-20-13-10-8-11-14-20/h8,10-11,13-15H,5-7,9,12,16-18H2,1-4H3/b19-15+
InChIKeyXZQROXHHMNXUGF-XDJHFCHBSA-N
XLogP6.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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[(E)-4-phenyldec-3-enoxy]methylbenzene
CID 11141829
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
azane;hexoxymethylbenzene
CID 174805489
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
benzyl heptadecanoate
CID 522569
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248

Frequently Asked Questions

What is the IUPAC name of [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene?
The IUPAC name of [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene (CID 102007722) is [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene.
What is the SMILES notation for [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene?
The canonical SMILES for [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene is CCCCCC/C(C)=C/CC(C)(C)COCc1ccccc1.
What is the InChIKey of [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene?
The InChIKey is XZQROXHHMNXUGF-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H34O/c1-5-6-7-9-12-19(2)15-16-21(3,4)18-22-17-20-13-10-8-11-14-20/h8,10-11,13-15H,5-7,9,12,16-18H2,1-4H3/b19-15+.
What are the key properties of [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene?
[(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene has a molecular weight of 302.50 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,2,5-trimethylundec-4-enoxy]methylbenzene is sourced from PubChem (CID 102007722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).