diethyl 2-ethyl-3-propylbut-2-enedioate

C13H22O4 — CID 123725438

IUPACdiethyl 2-ethyl-3-propylbut-2-enedioate
SMILESCCCC(C(=O)OCC)=C(CC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-9-11(13(15)17-8-4)10(6-2)12(14)16-7-3/h5-9H2,1-4H3
InChIKeyCENTVNKXOBLZAA-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds7

About diethyl 2-ethyl-3-propylbut-2-enedioate

diethyl 2-ethyl-3-propylbut-2-enedioate (PubChem CID 123725438) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-ethyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-3-propylbut-2-enedioate
PubChem CID123725438
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-ethyl-3-propylbut-2-enedioate
SMILESCCCC(C(=O)OCC)=C(CC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-9-11(13(15)17-8-4)10(6-2)12(14)16-7-3/h5-9H2,1-4H3
InChIKeyCENTVNKXOBLZAA-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
dipropyl (Z)-2-ethyl-3-propylbut-2-enedioate
CID 88549132
ethyl (Z)-3-fluoro-2-propylhex-2-enoate
CID 102044202
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
ethyl (2E)-2-[1-[2-[[(E)-3-ethoxycarbonylhex-2-en-2-yl]amino]ethylamino]ethylidene]pentanoate
CID 2884757
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
ethyl 2-sulfanylidenepentanoate
CID 155729292
ethyl 2-propan-2-ylidenehexanoate
CID 12572598

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-3-propylbut-2-enedioate?
The IUPAC name of diethyl 2-ethyl-3-propylbut-2-enedioate (CID 123725438) is diethyl 2-ethyl-3-propylbut-2-enedioate.
What is the SMILES notation for diethyl 2-ethyl-3-propylbut-2-enedioate?
The canonical SMILES for diethyl 2-ethyl-3-propylbut-2-enedioate is CCCC(C(=O)OCC)=C(CC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-3-propylbut-2-enedioate?
The InChIKey is CENTVNKXOBLZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-9-11(13(15)17-8-4)10(6-2)12(14)16-7-3/h5-9H2,1-4H3.
What are the key properties of diethyl 2-ethyl-3-propylbut-2-enedioate?
diethyl 2-ethyl-3-propylbut-2-enedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-3-propylbut-2-enedioate is sourced from PubChem (CID 123725438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).