didecoxymethylbenzene

C27H48O2 — CID 150039155

IUPACdidecoxymethylbenzene
SMILESCCCCCCCCCCOC(OCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C27H48O2/c1-3-5-7-9-11-13-15-20-24-28-27(26-22-18-17-19-23-26)29-25-21-16-14-12-10-8-6-4-2/h17-19,22-23,27H,3-16,20-21,24-25H2,1-2H3
InChIKeyDIXIFFABMIKBNT-UHFFFAOYSA-N
MW404.68 g/mol
LogP9.00
Rot. Bonds21

About didecoxymethylbenzene

didecoxymethylbenzene (PubChem CID 150039155) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is didecoxymethylbenzene.

Molecular Properties

Compound Namedidecoxymethylbenzene
PubChem CID150039155
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Namedidecoxymethylbenzene
SMILESCCCCCCCCCCOC(OCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C27H48O2/c1-3-5-7-9-11-13-15-20-24-28-27(26-22-18-17-19-23-26)29-25-21-16-14-12-10-8-6-4-2/h17-19,22-23,27H,3-16,20-21,24-25H2,1-2H3
InChIKeyDIXIFFABMIKBNT-UHFFFAOYSA-N
XLogP9.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
octadecoxy(phenyl)methanol
CID 141167921
1-dodecoxyhexylbenzene
CID 174774790
nonoxy(phenyl)methanol
CID 70405769
1-pentoxypropylbenzene
CID 57033372
1-pentoxybutylbenzene
CID 173061669
[chloro(pentoxy)methyl]benzene
CID 141305175
1-pentoxyethylbenzene;hydrate
CID 174634303
1-tridecoxyprop-2-enylbenzene
CID 139672746
1-nonadecoxyprop-2-enylbenzene
CID 139672742
(2-decoxy-1-phenylhexyl)benzene
CID 152570530
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294

Frequently Asked Questions

What is the IUPAC name of didecoxymethylbenzene?
The IUPAC name of didecoxymethylbenzene (CID 150039155) is didecoxymethylbenzene.
What is the SMILES notation for didecoxymethylbenzene?
The canonical SMILES for didecoxymethylbenzene is CCCCCCCCCCOC(OCCCCCCCCCC)c1ccccc1.
What is the InChIKey of didecoxymethylbenzene?
The InChIKey is DIXIFFABMIKBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-3-5-7-9-11-13-15-20-24-28-27(26-22-18-17-19-23-26)29-25-21-16-14-12-10-8-6-4-2/h17-19,22-23,27H,3-16,20-21,24-25H2,1-2H3.
What are the key properties of didecoxymethylbenzene?
didecoxymethylbenzene has a molecular weight of 404.68 g/mol, XLogP of 9.00, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for didecoxymethylbenzene is sourced from PubChem (CID 150039155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).