diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate

C14H24O4 — CID 113360268

IUPACdiethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
SMILESC=CCCC(C(=O)OCC)(C(=O)OCC)C(C)C
InChIInChI=1S/C14H24O4/c1-6-9-10-14(11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3
InChIKeyOAJLEPRTEHHXOG-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds8

About diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate

diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate (PubChem CID 113360268) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
PubChem CID113360268
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namediethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
SMILESC=CCCC(C(=O)OCC)(C(=O)OCC)C(C)C
InChIInChI=1S/C14H24O4/c1-6-9-10-14(11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3
InChIKeyOAJLEPRTEHHXOG-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
CID 104656044
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate (CID 113360268) is diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate is C=CCCC(C(=O)OCC)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate?
The InChIKey is OAJLEPRTEHHXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-9-10-14(11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3.
What are the key properties of diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate?
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate is sourced from PubChem (CID 113360268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).