1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene

C16H25ClO — CID 83942283

IUPAC1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene
SMILESCc1cc(C)c(OCC(C)C)c(C(C)CCCl)c1
InChIInChI=1S/C16H25ClO/c1-11(2)10-18-16-14(5)8-12(3)9-15(16)13(4)6-7-17/h8-9,11,13H,6-7,10H2,1-5H3
InChIKeyVMPDZMVIRZBLSX-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.07
Rot. Bonds6

About 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene

1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene (PubChem CID 83942283) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene
PubChem CID83942283
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene
SMILESCc1cc(C)c(OCC(C)C)c(C(C)CCCl)c1
InChIInChI=1S/C16H25ClO/c1-11(2)10-18-16-14(5)8-12(3)9-15(16)13(4)6-7-17/h8-9,11,13H,6-7,10H2,1-5H3
InChIKeyVMPDZMVIRZBLSX-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.83
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83942398
1-amino-4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]pentan-2-ol
CID 83942386
2,4-diamino-1-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butan-1-ol
CID 83942307
3,5-dimethyl-2-(2-methylpropoxy)aniline
CID 54853227
2-[2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 83942402
2-amino-4-(dimethylamino)-1-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butan-1-ol
CID 83942311
2-[2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butyl]propane-1,3-diamine
CID 83942296
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
methyl 2-[2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]propyl]cyclopropane-1-carboxylate
CID 83942400
2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
CID 83933609
5-methyl-1-(2,4,6-trimethylphenoxy)hexan-2-ol
CID 158039757
2,4-dimethyl-6-(2-methylpropoxy)phenol
CID 171479386

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene?
The IUPAC name of 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene (CID 83942283) is 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene.
What is the SMILES notation for 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene?
The canonical SMILES for 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene is Cc1cc(C)c(OCC(C)C)c(C(C)CCCl)c1.
What is the InChIKey of 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene?
The InChIKey is VMPDZMVIRZBLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-11(2)10-18-16-14(5)8-12(3)9-15(16)13(4)6-7-17/h8-9,11,13H,6-7,10H2,1-5H3.
What are the key properties of 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene?
1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene has a molecular weight of 268.83 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene is sourced from PubChem (CID 83942283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).