3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene

C27H38O3 — CID 152634772

IUPAC3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene
SMILESC=CC(CCCCCCCC)(OCc1ccccc1)C(OC)(OC)c1ccccc1
InChIInChI=1S/C27H38O3/c1-5-7-8-9-10-17-22-26(6-2,30-23-24-18-13-11-14-19-24)27(28-3,29-4)25-20-15-12-16-21-25/h6,11-16,18-21H,2,5,7-10,17,22-23H2,1,3-4H3
InChIKeyZEHMWGTVEVXZFM-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.02
Rot. Bonds15

About 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene

3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene (PubChem CID 152634772) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene.

Molecular Properties

Compound Name3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene
PubChem CID152634772
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene
SMILESC=CC(CCCCCCCC)(OCc1ccccc1)C(OC)(OC)c1ccccc1
InChIInChI=1S/C27H38O3/c1-5-7-8-9-10-17-22-26(6-2,30-23-24-18-13-11-14-19-24)27(28-3,29-4)25-20-15-12-16-21-25/h6,11-16,18-21H,2,5,7-10,17,22-23H2,1,3-4H3
InChIKeyZEHMWGTVEVXZFM-UHFFFAOYSA-N
XLogP7.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-methylhexan-2-yloxymethylbenzene
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(1-ethoxy-1-phenyldecyl)benzene
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3-benzyl-3-ethenyl-2-methylheptadecan-2-amine
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7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
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1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
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1,2-diphenylbut-3-en-2-yl(trihexyl)azanium
CID 88769389

Frequently Asked Questions

What is the IUPAC name of 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene?
The IUPAC name of 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene (CID 152634772) is 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene.
What is the SMILES notation for 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene?
The canonical SMILES for 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene is C=CC(CCCCCCCC)(OCc1ccccc1)C(OC)(OC)c1ccccc1.
What is the InChIKey of 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene?
The InChIKey is ZEHMWGTVEVXZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-5-7-8-9-10-17-22-26(6-2,30-23-24-18-13-11-14-19-24)27(28-3,29-4)25-20-15-12-16-21-25/h6,11-16,18-21H,2,5,7-10,17,22-23H2,1,3-4H3.
What are the key properties of 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene?
3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene has a molecular weight of 410.60 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene is sourced from PubChem (CID 152634772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).