1-(chloromethyl)-4-(dodecoxymethyl)benzene

C20H33ClO — CID 71367802

IUPAC1-(chloromethyl)-4-(dodecoxymethyl)benzene
SMILESCCCCCCCCCCCCOCc1ccc(CCl)cc1
InChIInChI=1S/C20H33ClO/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-20-14-12-19(17-21)13-15-20/h12-15H,2-11,16-18H2,1H3
InChIKeyAYHNOFGCORPZET-UHFFFAOYSA-N
MW324.94 g/mol
LogP6.86
Rot. Bonds14

About 1-(chloromethyl)-4-(dodecoxymethyl)benzene

1-(chloromethyl)-4-(dodecoxymethyl)benzene (PubChem CID 71367802) has the molecular formula C20H33ClO and a molecular weight of 324.94 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(dodecoxymethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(dodecoxymethyl)benzene
PubChem CID71367802
Molecular FormulaC20H33ClO
Molecular Weight324.94 g/mol
Exact Mass324.22
IUPAC Name1-(chloromethyl)-4-(dodecoxymethyl)benzene
SMILESCCCCCCCCCCCCOCc1ccc(CCl)cc1
InChIInChI=1S/C20H33ClO/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-20-14-12-19(17-21)13-15-20/h12-15H,2-11,16-18H2,1H3
InChIKeyAYHNOFGCORPZET-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.94
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(hexoxymethyl)phenol
CID 14816980
1-methyl-4-(octoxymethyl)benzene
CID 86156710
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
azane;hexoxymethylbenzene
CID 174805489
[4-(heptoxymethyl)phenyl]-trimethylsilane
CID 103438642
2-hexadecoxyethoxymethylbenzene
CID 19965709
4-(dodecoxymethyl)pyridine
CID 175554630
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
1-ethenyl-4-(pentoxymethyl)benzene
CID 12541564

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(dodecoxymethyl)benzene?
The IUPAC name of 1-(chloromethyl)-4-(dodecoxymethyl)benzene (CID 71367802) is 1-(chloromethyl)-4-(dodecoxymethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(dodecoxymethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(dodecoxymethyl)benzene is CCCCCCCCCCCCOCc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-(dodecoxymethyl)benzene?
The InChIKey is AYHNOFGCORPZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-20-14-12-19(17-21)13-15-20/h12-15H,2-11,16-18H2,1H3.
What are the key properties of 1-(chloromethyl)-4-(dodecoxymethyl)benzene?
1-(chloromethyl)-4-(dodecoxymethyl)benzene has a molecular weight of 324.94 g/mol, XLogP of 6.86, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(dodecoxymethyl)benzene is sourced from PubChem (CID 71367802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).