2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene

C14H19ClO — CID 77051063

IUPAC2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1OCC=CCCl
InChIInChI=1S/C14H19ClO/c1-11(2)13-7-6-12(3)14(10-13)16-9-5-4-8-15/h4-7,10-11H,8-9H2,1-3H3
InChIKeyFAJWNPDRMDRHDF-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.29
Rot. Bonds5

About 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene

2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene (PubChem CID 77051063) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene
PubChem CID77051063
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1OCC=CCCl
InChIInChI=1S/C14H19ClO/c1-11(2)13-7-6-12(3)14(10-13)16-9-5-4-8-15/h4-7,10-11H,8-9H2,1-3H3
InChIKeyFAJWNPDRMDRHDF-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-(2-methyl-5-propan-2-ylphenoxy)but-2-en-1-amine
CID 77110625
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
2-(2-ethylbutoxy)-1-methyl-4-propan-2-ylbenzene
CID 82924112
1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene
CID 77051602
1-methyl-4-propan-2-yl-2-(2,2,2-trifluoroethoxy)benzene
CID 81005193
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
CID 61035897
2-(ethoxymethoxy)-1-methyl-4-propan-2-ylbenzene
CID 81005195
N-methyl-3-(2-methyl-5-propan-2-ylphenoxy)propan-1-amine
CID 61036143
2-hexoxy-1-methyl-4-propan-2-ylbenzene
CID 81004927
2,2-bis[(2-methyl-5-propan-2-ylphenoxy)methyl]propane-1,3-diol
CID 24843314
2-[(4-ethylphenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005543

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene (CID 77051063) is 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene is Cc1ccc(C(C)C)cc1OCC=CCCl.
What is the InChIKey of 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene?
The InChIKey is FAJWNPDRMDRHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-11(2)13-7-6-12(3)14(10-13)16-9-5-4-8-15/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene?
2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene has a molecular weight of 238.76 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 77051063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).