3-(chloromethyl)undecan-3-ylbenzene

C18H29Cl — CID 66033821

IUPAC3-(chloromethyl)undecan-3-ylbenzene
SMILESCCCCCCCCC(CC)(CCl)c1ccccc1
InChIInChI=1S/C18H29Cl/c1-3-5-6-7-8-12-15-18(4-2,16-19)17-13-10-9-11-14-17/h9-11,13-14H,3-8,12,15-16H2,1-2H3
InChIKeyWALQFHCQECEILF-UHFFFAOYSA-N
MW280.88 g/mol
LogP6.32
Rot. Bonds10

About 3-(chloromethyl)undecan-3-ylbenzene

3-(chloromethyl)undecan-3-ylbenzene (PubChem CID 66033821) has the molecular formula C18H29Cl and a molecular weight of 280.88 g/mol. Its IUPAC name is 3-(chloromethyl)undecan-3-ylbenzene.

Molecular Properties

Compound Name3-(chloromethyl)undecan-3-ylbenzene
PubChem CID66033821
Molecular FormulaC18H29Cl
Molecular Weight280.88 g/mol
Exact Mass280.20
IUPAC Name3-(chloromethyl)undecan-3-ylbenzene
SMILESCCCCCCCCC(CC)(CCl)c1ccccc1
InChIInChI=1S/C18H29Cl/c1-3-5-6-7-8-12-15-18(4-2,16-19)17-13-10-9-11-14-17/h9-11,13-14H,3-8,12,15-16H2,1-2H3
InChIKeyWALQFHCQECEILF-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.88
LogP ≤ 56.32
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

5-butylhexadecan-5-ylbenzene
CID 173084700
2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-ethyl-2-phenylnonan-1-ol
CID 66057887
3-(chloromethyl)pentan-3-ylbenzene
CID 65439114
N,2-diethyl-2-phenyldecan-1-amine
CID 63507626
(1-chloro-2-phenylundecan-2-yl)benzene
CID 152536169
1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166
1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
CID 79453845
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)undecan-3-ylbenzene?
The IUPAC name of 3-(chloromethyl)undecan-3-ylbenzene (CID 66033821) is 3-(chloromethyl)undecan-3-ylbenzene.
What is the SMILES notation for 3-(chloromethyl)undecan-3-ylbenzene?
The canonical SMILES for 3-(chloromethyl)undecan-3-ylbenzene is CCCCCCCCC(CC)(CCl)c1ccccc1.
What is the InChIKey of 3-(chloromethyl)undecan-3-ylbenzene?
The InChIKey is WALQFHCQECEILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl/c1-3-5-6-7-8-12-15-18(4-2,16-19)17-13-10-9-11-14-17/h9-11,13-14H,3-8,12,15-16H2,1-2H3.
What are the key properties of 3-(chloromethyl)undecan-3-ylbenzene?
3-(chloromethyl)undecan-3-ylbenzene has a molecular weight of 280.88 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)undecan-3-ylbenzene is sourced from PubChem (CID 66033821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).