(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate

C15H19ClO2 — CID 68660324

IUPAC(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cc1ccccc1)C(C)(C)Cl
InChIInChI=1S/C15H19ClO2/c1-11(2)14(17)18-13(15(3,4)16)10-12-8-6-5-7-9-12/h5-9,13H,1,10H2,2-4H3
InChIKeyGZTDOAFSNPLPEC-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.73
Rot. Bonds5

About (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate

(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate (PubChem CID 68660324) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
PubChem CID68660324
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cc1ccccc1)C(C)(C)Cl
InChIInChI=1S/C15H19ClO2/c1-11(2)14(17)18-13(15(3,4)16)10-12-8-6-5-7-9-12/h5-9,13H,1,10H2,2-4H3
InChIKeyGZTDOAFSNPLPEC-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
[1-(oxiran-2-yl)-2-phenylethyl] 2-methylprop-2-enoate
CID 169086617
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282
1-(4-phenyldiazenylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 174346724
azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 87146988
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 21188240
acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol
CID 174431181
1-phenylmethoxybutyl 2-methylprop-2-enoate
CID 176719356
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354

Frequently Asked Questions

What is the IUPAC name of (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate (CID 68660324) is (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(Cc1ccccc1)C(C)(C)Cl.
What is the InChIKey of (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate?
The InChIKey is GZTDOAFSNPLPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-11(2)14(17)18-13(15(3,4)16)10-12-8-6-5-7-9-12/h5-9,13H,1,10H2,2-4H3.
What are the key properties of (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate?
(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate has a molecular weight of 266.77 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 68660324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).