[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate

C18H26O2 — CID 89476156

IUPAC[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(C)cc1)(C(C)C)C(C)C
InChIInChI=1S/C18H26O2/c1-12(2)17(19)20-18(13(3)4,14(5)6)16-10-8-15(7)9-11-16/h8-11,13-14H,1H2,2-7H3
InChIKeyDPTVXKZIWMYYRB-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.62
Rot. Bonds5

About [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate

[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate (PubChem CID 89476156) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate
PubChem CID89476156
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(C)cc1)(C(C)C)C(C)C
InChIInChI=1S/C18H26O2/c1-12(2)17(19)20-18(13(3)4,14(5)6)16-10-8-15(7)9-11-16/h8-11,13-14H,1H2,2-7H3
InChIKeyDPTVXKZIWMYYRB-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate
CID 89477194
[1-cyclopropyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate
CID 89476158
2-(4-tert-butylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 118193786
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate
CID 174432388
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[hydroxy-(4-methylphenoxy)methyl] 2-methylprop-2-enoate
CID 135269778
2-(4-methylphenyl)propan-2-yl 2-methylpropanoate
CID 170276277
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
[dimethylamino-(4-methylphenyl)methyl] 2-methylprop-2-enoate
CID 141366853
[2-[2-(2-methylprop-2-enoyloxy)-2,2-diphenylethoxy]-1,1-diphenylethyl] 2-methylprop-2-enoate
CID 174279576

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate (CID 89476156) is [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccc(C)cc1)(C(C)C)C(C)C.
What is the InChIKey of [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is DPTVXKZIWMYYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-12(2)17(19)20-18(13(3)4,14(5)6)16-10-8-15(7)9-11-16/h8-11,13-14H,1H2,2-7H3.
What are the key properties of [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate?
[2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 274.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-3-(4-methylphenyl)pentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89476156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).