1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene

C15H21ClO — CID 66936644

IUPAC1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene
SMILESC=C(C)COCCc1c(CCl)ccc(C)c1C
InChIInChI=1S/C15H21ClO/c1-11(2)10-17-8-7-15-13(4)12(3)5-6-14(15)9-16/h5-6H,1,7-10H2,2-4H3
InChIKeyOHXCVHDTSXWNBX-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.18
Rot. Bonds6

About 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene

1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene (PubChem CID 66936644) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene
PubChem CID66936644
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene
SMILESC=C(C)COCCc1c(CCl)ccc(C)c1C
InChIInChI=1S/C15H21ClO/c1-11(2)10-17-8-7-15-13(4)12(3)5-6-14(15)9-16/h5-6H,1,7-10H2,2-4H3
InChIKeyOHXCVHDTSXWNBX-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.18
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene?
The IUPAC name of 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene (CID 66936644) is 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene?
The canonical SMILES for 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene is C=C(C)COCCc1c(CCl)ccc(C)c1C.
What is the InChIKey of 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene?
The InChIKey is OHXCVHDTSXWNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-11(2)10-17-8-7-15-13(4)12(3)5-6-14(15)9-16/h5-6H,1,7-10H2,2-4H3.
What are the key properties of 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene?
1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene has a molecular weight of 252.78 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene is sourced from PubChem (CID 66936644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).