2-(chloromethyl)oct-1-enylbenzene

C15H21Cl — CID 69226716

IUPAC2-(chloromethyl)oct-1-enylbenzene
SMILESCCCCCCC(=Cc1ccccc1)CCl
InChIInChI=1S/C15H21Cl/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12H,2-4,6,11,13H2,1H3
InChIKeyCXROHQXEWLOTJJ-UHFFFAOYSA-N
MW236.79 g/mol
LogP5.28
Rot. Bonds7

About 2-(chloromethyl)oct-1-enylbenzene

2-(chloromethyl)oct-1-enylbenzene (PubChem CID 69226716) has the molecular formula C15H21Cl and a molecular weight of 236.79 g/mol. Its IUPAC name is 2-(chloromethyl)oct-1-enylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)oct-1-enylbenzene
PubChem CID69226716
Molecular FormulaC15H21Cl
Molecular Weight236.79 g/mol
Exact Mass236.13
IUPAC Name2-(chloromethyl)oct-1-enylbenzene
SMILESCCCCCCC(=Cc1ccccc1)CCl
InChIInChI=1S/C15H21Cl/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12H,2-4,6,11,13H2,1H3
InChIKeyCXROHQXEWLOTJJ-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.79
LogP ≤ 55.28
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

2-(methoxymethyl)dec-1-enylbenzene
CID 173133002
[(Z)-2-chlorooct-1-enyl]benzene
CID 15271116
2-(chloromethyl)but-1-enylbenzene
CID 54330617
3-benzylideneoctanoate
CID 20981574
[(2Z)-2-benzylideneheptyl] acetate
CID 5371723
[(E)-2-fluorohept-1-enyl]benzene
CID 20721098
1-chloro-2-[(Z)-1-phenyloct-1-en-2-yl]benzene
CID 101104759
2-benzylideneheptyl butanoate
CID 3018207
(2E)-2-benzylideneheptanoic acid
CID 14318164
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
[(Z)-2-ethoxynon-1-enyl]benzene
CID 134932446
2-benzylideneicosanamide
CID 167436455

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oct-1-enylbenzene?
The IUPAC name of 2-(chloromethyl)oct-1-enylbenzene (CID 69226716) is 2-(chloromethyl)oct-1-enylbenzene.
What is the SMILES notation for 2-(chloromethyl)oct-1-enylbenzene?
The canonical SMILES for 2-(chloromethyl)oct-1-enylbenzene is CCCCCCC(=Cc1ccccc1)CCl.
What is the InChIKey of 2-(chloromethyl)oct-1-enylbenzene?
The InChIKey is CXROHQXEWLOTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12H,2-4,6,11,13H2,1H3.
What are the key properties of 2-(chloromethyl)oct-1-enylbenzene?
2-(chloromethyl)oct-1-enylbenzene has a molecular weight of 236.79 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oct-1-enylbenzene is sourced from PubChem (CID 69226716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).