2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde

C19H16O2 — CID 101099800

IUPAC2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde
SMILESC=C(C)C#COC(C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O2/c1-16(2)13-14-21-19(15-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15H,1H2,2H3
InChIKeyCULBLYHAQJVSRA-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.68
Rot. Bonds4

About 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde

2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde (PubChem CID 101099800) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde.

Molecular Properties

Compound Name2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde
PubChem CID101099800
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde
SMILESC=C(C)C#COC(C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O2/c1-16(2)13-14-21-19(15-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15H,1H2,2H3
InChIKeyCULBLYHAQJVSRA-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde
CID 101099801
2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid
CID 173051638
2-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenylacetaldehyde
CID 10806072
[[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene
CID 11055886
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
1-(2-oxo-1,1-diphenylethoxy)ethyl 2-(methylamino)acetate
CID 177224766
2,2-diphenylpropanedial
CID 15324204
4-phenylbut-1-en-3-yn-2-yl acetate
CID 15864474
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
formic acid;2-methylbutan-2-ylbenzene
CID 158175832
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde?
The IUPAC name of 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde (CID 101099800) is 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde.
What is the SMILES notation for 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde?
The canonical SMILES for 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde is C=C(C)C#COC(C=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde?
The InChIKey is CULBLYHAQJVSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-16(2)13-14-21-19(15-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15H,1H2,2H3.
What are the key properties of 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde?
2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde has a molecular weight of 276.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde is sourced from PubChem (CID 101099800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).