2-methylbutan-2-yl 3,3-diphenylprop-2-enoate

C20H22O2 — CID 71318595

IUPAC2-methylbutan-2-yl 3,3-diphenylprop-2-enoate
SMILESCCC(C)(C)OC(=O)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O2/c1-4-20(2,3)22-19(21)15-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15H,4H2,1-3H3
InChIKeyZDYUWHATCMKIKF-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.85
Rot. Bonds5

About 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate

2-methylbutan-2-yl 3,3-diphenylprop-2-enoate (PubChem CID 71318595) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3,3-diphenylprop-2-enoate
PubChem CID71318595
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name2-methylbutan-2-yl 3,3-diphenylprop-2-enoate
SMILESCCC(C)(C)OC(=O)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O2/c1-4-20(2,3)22-19(21)15-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15H,4H2,1-3H3
InChIKeyZDYUWHATCMKIKF-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.85
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

ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
2-hydroxyethyl 3,3-diphenylprop-2-enoate
CID 15648396
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
2-phenoxyethyl 3,3-diphenylprop-2-enoate
CID 71400914
1,1-diphenylhept-1-en-3-one
CID 69091035
(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one
CID 140592896
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate?
The IUPAC name of 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate (CID 71318595) is 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate.
What is the SMILES notation for 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate?
The canonical SMILES for 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate is CCC(C)(C)OC(=O)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate?
The InChIKey is ZDYUWHATCMKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-4-20(2,3)22-19(21)15-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15H,4H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate?
2-methylbutan-2-yl 3,3-diphenylprop-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3,3-diphenylprop-2-enoate is sourced from PubChem (CID 71318595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).