1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene

C14H19Cl — CID 14879909

IUPAC1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene
SMILESC=C(CCl)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19Cl/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8H,1,9-10H2,2-4H3
InChIKeyPEXNGRHUXFJLIS-UHFFFAOYSA-N
MW222.76 g/mol
LogP4.32
Rot. Bonds3

About 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene

1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene (PubChem CID 14879909) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene
PubChem CID14879909
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene
SMILESC=C(CCl)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19Cl/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8H,1,9-10H2,2-4H3
InChIKeyPEXNGRHUXFJLIS-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
1-(2-bromoprop-2-enyl)-4-tert-butylbenzene
CID 2756861
1-[2-[(4-tert-butylphenyl)methyl]prop-2-enylamino]propan-2-ol
CID 155908446
1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
CID 162424412
CID 162424412
1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 23036208
1-(2-bromo-2-methylpropyl)-4-tert-butylbenzene
CID 82255100
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
ethenyl 2-(4-tert-butylphenyl)acetate
CID 141004101
1-tert-butyl-4-ethylbenzene
CID 157359507
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene (CID 14879909) is 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene is C=C(CCl)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene?
The InChIKey is PEXNGRHUXFJLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8H,1,9-10H2,2-4H3.
What are the key properties of 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene?
1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene has a molecular weight of 222.76 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(chloromethyl)prop-2-enyl]benzene is sourced from PubChem (CID 14879909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).