4-(chloromethyl)-1-dodecyl-2-methylbenzene

C20H33Cl — CID 102093767

IUPAC4-(chloromethyl)-1-dodecyl-2-methylbenzene
SMILESCCCCCCCCCCCCc1ccc(CCl)cc1C
InChIInChI=1S/C20H33Cl/c1-3-4-5-6-7-8-9-10-11-12-13-20-15-14-19(17-21)16-18(20)2/h14-16H,3-13,17H2,1-2H3
InChIKeyHMSWCXPAUPYNTB-UHFFFAOYSA-N
MW308.94 g/mol
LogP7.20
Rot. Bonds12

About 4-(chloromethyl)-1-dodecyl-2-methylbenzene

4-(chloromethyl)-1-dodecyl-2-methylbenzene (PubChem CID 102093767) has the molecular formula C20H33Cl and a molecular weight of 308.94 g/mol. Its IUPAC name is 4-(chloromethyl)-1-dodecyl-2-methylbenzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-dodecyl-2-methylbenzene
PubChem CID102093767
Molecular FormulaC20H33Cl
Molecular Weight308.94 g/mol
Exact Mass308.23
IUPAC Name4-(chloromethyl)-1-dodecyl-2-methylbenzene
SMILESCCCCCCCCCCCCc1ccc(CCl)cc1C
InChIInChI=1S/C20H33Cl/c1-3-4-5-6-7-8-9-10-11-12-13-20-15-14-19(17-21)16-18(20)2/h14-16H,3-13,17H2,1-2H3
InChIKeyHMSWCXPAUPYNTB-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.94
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(chloromethyl)-2-methyl-1-propylbenzene
CID 91499094
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
1,4-bis(chloromethyl)-2-pentylbenzene
CID 69328876
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
1,2-dimethyl-4-octylbenzene
CID 14044616
ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
CID 142267466
3-methyl-4-octylphenol
CID 67863636
3-methyl-4-octylaniline
CID 139523093
4-fluoro-2-methyl-1-pentylbenzene
CID 57094925
azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
CID 67829862
azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
CID 87573745
4-ethyl-2-hexyl-1-methylbenzene
CID 54443410

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-dodecyl-2-methylbenzene?
The IUPAC name of 4-(chloromethyl)-1-dodecyl-2-methylbenzene (CID 102093767) is 4-(chloromethyl)-1-dodecyl-2-methylbenzene.
What is the SMILES notation for 4-(chloromethyl)-1-dodecyl-2-methylbenzene?
The canonical SMILES for 4-(chloromethyl)-1-dodecyl-2-methylbenzene is CCCCCCCCCCCCc1ccc(CCl)cc1C.
What is the InChIKey of 4-(chloromethyl)-1-dodecyl-2-methylbenzene?
The InChIKey is HMSWCXPAUPYNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Cl/c1-3-4-5-6-7-8-9-10-11-12-13-20-15-14-19(17-21)16-18(20)2/h14-16H,3-13,17H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-dodecyl-2-methylbenzene?
4-(chloromethyl)-1-dodecyl-2-methylbenzene has a molecular weight of 308.94 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-dodecyl-2-methylbenzene is sourced from PubChem (CID 102093767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).