bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate

C18H28O8 — CID 5385496

IUPACbis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
SMILESCC(C)COC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCC(C)C
InChIInChI=1S/C18H28O8/c1-11(2)9-23-17(21)13(5)25-15(19)7-8-16(20)26-14(6)18(22)24-10-12(3)4/h7-8,11-14H,9-10H2,1-6H3/b8-7-
InChIKeyXAFMEPMKFVQFKG-FPLPWBNLSA-N
MW372.41 g/mol
LogP1.80
Rot. Bonds10

About bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate

bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate (PubChem CID 5385496) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
PubChem CID5385496
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Namebis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
SMILESCC(C)COC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCC(C)C
InChIInChI=1S/C18H28O8/c1-11(2)9-23-17(21)13(5)25-15(19)7-8-16(20)26-14(6)18(22)24-10-12(3)4/h7-8,11-14H,9-10H2,1-6H3/b8-7-
InChIKeyXAFMEPMKFVQFKG-FPLPWBNLSA-N
XLogP1.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.80
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

1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721924
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91697840
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91701339
2-methylpropyl (E)-3-(2-methylpropoxy)prop-2-enoate
CID 22463383
2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate (CID 5385496) is bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate is CC(C)COC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCC(C)C.
What is the InChIKey of bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate?
The InChIKey is XAFMEPMKFVQFKG-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H28O8/c1-11(2)9-23-17(21)13(5)25-15(19)7-8-16(20)26-14(6)18(22)24-10-12(3)4/h7-8,11-14H,9-10H2,1-6H3/b8-7-.
What are the key properties of bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate?
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate has a molecular weight of 372.41 g/mol, XLogP of 1.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 5385496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).