diethyl 2-dodecanoyl-3-ethenylbutanedioate

C22H38O5 — CID 88764736

IUPACdiethyl 2-dodecanoyl-3-ethenylbutanedioate
SMILESC=CC(C(=O)OCC)C(C(=O)CCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C22H38O5/c1-5-9-10-11-12-13-14-15-16-17-19(23)20(22(25)27-8-4)18(6-2)21(24)26-7-3/h6,18,20H,2,5,7-17H2,1,3-4H3
InChIKeyUPICHRVIQCIJLT-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.02
Rot. Bonds17

About diethyl 2-dodecanoyl-3-ethenylbutanedioate

diethyl 2-dodecanoyl-3-ethenylbutanedioate (PubChem CID 88764736) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is diethyl 2-dodecanoyl-3-ethenylbutanedioate.

Molecular Properties

Compound Namediethyl 2-dodecanoyl-3-ethenylbutanedioate
PubChem CID88764736
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namediethyl 2-dodecanoyl-3-ethenylbutanedioate
SMILESC=CC(C(=O)OCC)C(C(=O)CCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C22H38O5/c1-5-9-10-11-12-13-14-15-16-17-19(23)20(22(25)27-8-4)18(6-2)21(24)26-7-3/h6,18,20H,2,5,7-17H2,1,3-4H3
InChIKeyUPICHRVIQCIJLT-UHFFFAOYSA-N
XLogP5.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexadec-1-en-4-one
CID 15633952
diethyl 2-hexanoylpropanedioate
CID 11065103
4-aminotetradec-1-en-5-one
CID 116606806
8-ethenyldocosan-7-one
CID 142765848
1,1-diethoxydodecan-2-one
CID 79494973
ethyl undecanoate
CID 12327
CID 87572227
CID 87572227
ethyl tetradecanoate
CID 89052756
2-hydroxyicosan-3-one
CID 57023276
pentakis(ethyl octanoate);hexane
CID 173194775
(2S)-1,2-diaminotetradecan-3-one
CID 94859791
19-(1-hydroxypropyl)heptatriacontane-18,20-dione
CID 173146243

Frequently Asked Questions

What is the IUPAC name of diethyl 2-dodecanoyl-3-ethenylbutanedioate?
The IUPAC name of diethyl 2-dodecanoyl-3-ethenylbutanedioate (CID 88764736) is diethyl 2-dodecanoyl-3-ethenylbutanedioate.
What is the SMILES notation for diethyl 2-dodecanoyl-3-ethenylbutanedioate?
The canonical SMILES for diethyl 2-dodecanoyl-3-ethenylbutanedioate is C=CC(C(=O)OCC)C(C(=O)CCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of diethyl 2-dodecanoyl-3-ethenylbutanedioate?
The InChIKey is UPICHRVIQCIJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-5-9-10-11-12-13-14-15-16-17-19(23)20(22(25)27-8-4)18(6-2)21(24)26-7-3/h6,18,20H,2,5,7-17H2,1,3-4H3.
What are the key properties of diethyl 2-dodecanoyl-3-ethenylbutanedioate?
diethyl 2-dodecanoyl-3-ethenylbutanedioate has a molecular weight of 382.54 g/mol, XLogP of 5.02, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-dodecanoyl-3-ethenylbutanedioate is sourced from PubChem (CID 88764736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).