diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate

C25H26O5 — CID 142702243

IUPACdiethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate
SMILESC=CCCC(CC#Cc1c(C=O)ccc2ccccc12)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H26O5/c1-4-7-16-25(23(27)29-5-2,24(28)30-6-3)17-10-13-22-20(18-26)15-14-19-11-8-9-12-21(19)22/h4,8-9,11-12,14-15,18H,1,5-7,16-17H2,2-3H3
InChIKeyPAUUYQNPDDGODI-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.47
Rot. Bonds9

About diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate

diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate (PubChem CID 142702243) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate
PubChem CID142702243
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Namediethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate
SMILESC=CCCC(CC#Cc1c(C=O)ccc2ccccc12)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H26O5/c1-4-7-16-25(23(27)29-5-2,24(28)30-6-3)17-10-13-22-20(18-26)15-14-19-11-8-9-12-21(19)22/h4,8-9,11-12,14-15,18H,1,5-7,16-17H2,2-3H3
InChIKeyPAUUYQNPDDGODI-UHFFFAOYSA-N
XLogP4.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.47
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
CID 101374885
diethyl 2-but-3-enyl-2-(2-phenylselanylethyl)propanedioate
CID 10500974
diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate
CID 135020550
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-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate?
The IUPAC name of diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate (CID 142702243) is diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate.
What is the SMILES notation for diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate?
The canonical SMILES for diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate is C=CCCC(CC#Cc1c(C=O)ccc2ccccc12)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate?
The InChIKey is PAUUYQNPDDGODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-4-7-16-25(23(27)29-5-2,24(28)30-6-3)17-10-13-22-20(18-26)15-14-19-11-8-9-12-21(19)22/h4,8-9,11-12,14-15,18H,1,5-7,16-17H2,2-3H3.
What are the key properties of diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate?
diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate has a molecular weight of 406.48 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate is sourced from PubChem (CID 142702243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).