diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate

C24H28O5 — CID 101374885

IUPACdiethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
SMILESCCOC(=O)C(CC#Cc1ccccc1C=O)(CC#CC(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H28O5/c1-6-28-21(26)24(22(27)29-7-2,17-11-15-23(3,4)5)16-10-14-19-12-8-9-13-20(19)18-25/h8-9,12-13,18H,6-7,16-17H2,1-5H3
InChIKeyQUKLSCWUQRNKRH-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.79
Rot. Bonds7

About diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate

diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate (PubChem CID 101374885) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
PubChem CID101374885
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Namediethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
SMILESCCOC(=O)C(CC#Cc1ccccc1C=O)(CC#CC(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H28O5/c1-6-28-21(26)24(22(27)29-7-2,17-11-15-23(3,4)5)16-10-14-19-12-8-9-13-20(19)18-25/h8-9,12-13,18H,6-7,16-17H2,1-5H3
InChIKeyQUKLSCWUQRNKRH-UHFFFAOYSA-N
XLogP3.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
CID 139254329
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide
CID 139254359
diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate
CID 142702243
[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
CID 102032203
1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide
CID 139254357
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
CID 138975409
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 102193464
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate?
The IUPAC name of diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate (CID 101374885) is diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate.
What is the SMILES notation for diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate?
The canonical SMILES for diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate is CCOC(=O)C(CC#Cc1ccccc1C=O)(CC#CC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate?
The InChIKey is QUKLSCWUQRNKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-6-28-21(26)24(22(27)29-7-2,17-11-15-23(3,4)5)16-10-14-19-12-8-9-13-20(19)18-25/h8-9,12-13,18H,6-7,16-17H2,1-5H3.
What are the key properties of diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate?
diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate has a molecular weight of 396.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate is sourced from PubChem (CID 101374885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).