ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate

C19H29O8- — CID 131747476

IUPACditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)OC(=O)/C=C/C(=O)[O-]
InChIInChI=1S/C12H20O4.C7H10O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;1-5(2)11-7(10)4-3-6(8)9/h7-8H,1-6H3;3-5H,1-2H3,(H,8,9)/p-1/b8-7+;4-3+
InChIKeyUVYUZYTUWSQBPE-KGHXOJBXSA-M
MW385.43 g/mol
LogP1.47
Rot. Bonds5

About ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate

ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate (PubChem CID 131747476) has the molecular formula C19H29O8- and a molecular weight of 385.43 g/mol. Its IUPAC name is ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate.

Molecular Properties

Compound Nameditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
PubChem CID131747476
Molecular FormulaC19H29O8-
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Nameditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)OC(=O)/C=C/C(=O)[O-]
InChIInChI=1S/C12H20O4.C7H10O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;1-5(2)11-7(10)4-3-6(8)9/h7-8H,1-6H3;3-5H,1-2H3,(H,8,9)/p-1/b8-7+;4-3+
InChIKeyUVYUZYTUWSQBPE-KGHXOJBXSA-M
XLogP1.47
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
CID 154093639
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
CID 102465329
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl (2S)-3-methyl-2-[(4-oxo-4-propan-2-yloxybut-2-enyl)amino]butanoate
CID 54393194

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate?
The IUPAC name of ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate (CID 131747476) is ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate.
What is the SMILES notation for ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate?
The canonical SMILES for ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate is CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)OC(=O)/C=C/C(=O)[O-].
What is the InChIKey of ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate?
The InChIKey is UVYUZYTUWSQBPE-KGHXOJBXSA-M. The full InChI is InChI=1S/C12H20O4.C7H10O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6;1-5(2)11-7(10)4-3-6(8)9/h7-8H,1-6H3;3-5H,1-2H3,(H,8,9)/p-1/b8-7+;4-3+.
What are the key properties of ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate?
ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate has a molecular weight of 385.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate is sourced from PubChem (CID 131747476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).