ditert-butyl penta-2,3-dienedioate

C13H20O4 — CID 134982802

IUPACditert-butyl penta-2,3-dienedioate
SMILESCC(C)(C)OC(=O)C=C=CC(=O)OC(C)(C)C
InChIInChI=1S/C13H20O4/c1-12(2,3)16-10(14)8-7-9-11(15)17-13(4,5)6/h8-9H,1-6H3
InChIKeyFUEIPJKNUPBDON-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.38
Rot. Bonds2

About ditert-butyl penta-2,3-dienedioate

ditert-butyl penta-2,3-dienedioate (PubChem CID 134982802) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ditert-butyl penta-2,3-dienedioate.

Molecular Properties

Compound Nameditert-butyl penta-2,3-dienedioate
PubChem CID134982802
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameditert-butyl penta-2,3-dienedioate
SMILESCC(C)(C)OC(=O)C=C=CC(=O)OC(C)(C)C
InChIInChI=1S/C13H20O4/c1-12(2,3)16-10(14)8-7-9-11(15)17-13(4,5)6/h8-9H,1-6H3
InChIKeyFUEIPJKNUPBDON-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.38
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

tert-Butyl acrylate
CID 15458
Maleic acid, di-t-butyl ester
CID 5365124
Tert-butyl prop-2-enoate;ethene;prop-2-enoic acid
CID 168345
t-Butyl acrylate ethylene
CID 20068444
t-Butyl octa-2,3-dienoate
CID 175665131
Ditert-butyl but-2-enedioate
CID 281629
Di-tert-butyl fumarate
CID 5965155
2,3-Butadienoic acid, 1,1-dimethylethyl ester
CID 11309556
2-Methylbutan-2-yl prop-2-enoate
CID 13225029
CID 58918468
CID 58918468
CID 59864147
CID 59864147
Tert-butyl prop-2-enoate;prop-2-enoic acid
CID 87060212

Frequently Asked Questions

What is the IUPAC name of ditert-butyl penta-2,3-dienedioate?
The IUPAC name of ditert-butyl penta-2,3-dienedioate (CID 134982802) is ditert-butyl penta-2,3-dienedioate.
What is the SMILES notation for ditert-butyl penta-2,3-dienedioate?
The canonical SMILES for ditert-butyl penta-2,3-dienedioate is CC(C)(C)OC(=O)C=C=CC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl penta-2,3-dienedioate?
The InChIKey is FUEIPJKNUPBDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2,3)16-10(14)8-7-9-11(15)17-13(4,5)6/h8-9H,1-6H3.
What are the key properties of ditert-butyl penta-2,3-dienedioate?
ditert-butyl penta-2,3-dienedioate has a molecular weight of 240.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl penta-2,3-dienedioate is sourced from PubChem (CID 134982802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).