3-(chloromethyl)dodec-1-en-3-ylbenzene

C19H29Cl — CID 157318914

IUPAC3-(chloromethyl)dodec-1-en-3-ylbenzene
SMILESC=CC(CCl)(CCCCCCCCC)c1ccccc1
InChIInChI=1S/C19H29Cl/c1-3-5-6-7-8-9-13-16-19(4-2,17-20)18-14-11-10-12-15-18/h4,10-12,14-15H,2-3,5-9,13,16-17H2,1H3
InChIKeyBDXYFUOEFJELRV-UHFFFAOYSA-N
MW292.89 g/mol
LogP6.49
Rot. Bonds11

About 3-(chloromethyl)dodec-1-en-3-ylbenzene

3-(chloromethyl)dodec-1-en-3-ylbenzene (PubChem CID 157318914) has the molecular formula C19H29Cl and a molecular weight of 292.89 g/mol. Its IUPAC name is 3-(chloromethyl)dodec-1-en-3-ylbenzene.

Molecular Properties

Compound Name3-(chloromethyl)dodec-1-en-3-ylbenzene
PubChem CID157318914
Molecular FormulaC19H29Cl
Molecular Weight292.89 g/mol
Exact Mass292.20
IUPAC Name3-(chloromethyl)dodec-1-en-3-ylbenzene
SMILESC=CC(CCl)(CCCCCCCCC)c1ccccc1
InChIInChI=1S/C19H29Cl/c1-3-5-6-7-8-9-13-16-19(4-2,17-20)18-14-11-10-12-15-18/h4,10-12,14-15H,2-3,5-9,13,16-17H2,1H3
InChIKeyBDXYFUOEFJELRV-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.89
LogP ≤ 56.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-chloro-2-phenylundecan-2-yl)benzene
CID 152536169
3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700
1,1-difluoroheptylbenzene
CID 12070547
2,2-diphenyloctadecanenitrile
CID 154150395
2-nonyl-2-phenylpropanedioic acid
CID 70554602
(2-chloro-2-methyl-3-phenylnonadecan-3-yl)benzene
CID 21418823
1,1-diphenylhexan-1-amine
CID 20568221
3-[dimethoxy(phenyl)methyl]undec-1-en-3-yloxymethylbenzene
CID 152634772
2-phenyldecan-2-amine
CID 63408050

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)dodec-1-en-3-ylbenzene?
The IUPAC name of 3-(chloromethyl)dodec-1-en-3-ylbenzene (CID 157318914) is 3-(chloromethyl)dodec-1-en-3-ylbenzene.
What is the SMILES notation for 3-(chloromethyl)dodec-1-en-3-ylbenzene?
The canonical SMILES for 3-(chloromethyl)dodec-1-en-3-ylbenzene is C=CC(CCl)(CCCCCCCCC)c1ccccc1.
What is the InChIKey of 3-(chloromethyl)dodec-1-en-3-ylbenzene?
The InChIKey is BDXYFUOEFJELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl/c1-3-5-6-7-8-9-13-16-19(4-2,17-20)18-14-11-10-12-15-18/h4,10-12,14-15H,2-3,5-9,13,16-17H2,1H3.
What are the key properties of 3-(chloromethyl)dodec-1-en-3-ylbenzene?
3-(chloromethyl)dodec-1-en-3-ylbenzene has a molecular weight of 292.89 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)dodec-1-en-3-ylbenzene is sourced from PubChem (CID 157318914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).