[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate

C20H30O2 — CID 175103447

IUPAC[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(C(C)(C)CC)c1C(C)(C)CC
InChIInChI=1S/C20H30O2/c1-9-19(5,6)15-12-11-13-16(22-18(21)14(3)4)17(15)20(7,8)10-2/h11-13H,3,9-10H2,1-2,4-8H3
InChIKeyYEWYISWMDVQVNA-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.54
Rot. Bonds6

About [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate

[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 175103447) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate
PubChem CID175103447
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(C(C)(C)CC)c1C(C)(C)CC
InChIInChI=1S/C20H30O2/c1-9-19(5,6)15-12-11-13-16(22-18(21)14(3)4)17(15)20(7,8)10-2/h11-13H,3,9-10H2,1-2,4-8H3
InChIKeyYEWYISWMDVQVNA-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-aminopropan-2-yl)-2-ethylphenyl] 2-methylprop-2-enoate
CID 54145146
[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate
CID 129118587
[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 22141672
(2,3-ditert-butylphenyl) 4-hydroxy-3,5-bis(2-methylbutan-2-yl)benzoate
CID 88706173
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate
CID 70386256
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
CID 123184057
CID 123184057
(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate
CID 118047130

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate (CID 175103447) is [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(C(C)(C)CC)c1C(C)(C)CC.
What is the InChIKey of [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is YEWYISWMDVQVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-9-19(5,6)15-12-11-13-16(22-18(21)14(3)4)17(15)20(7,8)10-2/h11-13H,3,9-10H2,1-2,4-8H3.
What are the key properties of [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate?
[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 302.46 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 175103447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).