diethyl 2-hexan-2-ylidenepropanedioate

C13H22O4 — CID 15257125

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

About diethyl 2-hexan-2-ylidenepropanedioate

diethyl 2-hexan-2-ylidenepropanedioate (PubChem CID 15257125) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-hexan-2-ylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-hexan-2-ylidenepropanedioate
PubChem CID15257125
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-hexan-2-ylidenepropanedioate
SMILESCCCCC(C)=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-8-9-10(4)11(12(14)16-6-2)13(15)17-7-3/h5-9H2,1-4H3
InChIKeyWWOOUIKUWQYBRE-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,3-Diethyl 2-pentadecylidenepropanedioate
CID 25066642
Diethyl isopropylidenemalonate
CID 81255
Diethyl 2-(2-methylpropylidene)malonate
CID 348767
1,3-Diethyl 2-undecylidenepropanedioate
CID 53258425
Diethyl 2-(3-methylbutylidene)propanedioate
CID 232492
Diethyl 2-tetradecylidenepropanedioate
CID 44448303
Diethyl 2-dodecylidenepropanedioate
CID 53258426
Diethyl 2-tridecylidenepropanedioate
CID 56663053
Diethyl 2-pentadecan-2-ylidenepropanedioate
CID 56673448
Diethyl 2-hexadecan-2-ylidenepropanedioate
CID 56676755
Diethyl 2-heptylidenepropanedioate
CID 348771
Dimethyl 2-butan-2-ylidenepropanedioate
CID 792856

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hexan-2-ylidenepropanedioate?
The IUPAC name of diethyl 2-hexan-2-ylidenepropanedioate (CID 15257125) is diethyl 2-hexan-2-ylidenepropanedioate.
What is the SMILES notation for diethyl 2-hexan-2-ylidenepropanedioate?
The canonical SMILES for diethyl 2-hexan-2-ylidenepropanedioate is CCCCC(C)=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hexan-2-ylidenepropanedioate?
The InChIKey is WWOOUIKUWQYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-8-9-10(4)11(12(14)16-6-2)13(15)17-7-3/h5-9H2,1-4H3.
What are the key properties of diethyl 2-hexan-2-ylidenepropanedioate?
diethyl 2-hexan-2-ylidenepropanedioate 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-hexan-2-ylidenepropanedioate is sourced from PubChem (CID 15257125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).