(Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate

C22H30O7 — CID 87195833

IUPAC(Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate
SMILESCCCCC1=C(C(=O)OC(=O)C2=C(CCCC)CC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H26O3.C4H4O4/c1-3-5-7-13-9-11-15(13)17(19)21-18(20)16-12-10-14(16)8-6-4-2;5-3(6)1-2-4(7)8/h3-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGXJWXCDNEORCCL-BTJKTKAUSA-N
MW406.48 g/mol
LogP4.33
Rot. Bonds10

About (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate

(Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate (PubChem CID 87195833) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate
PubChem CID87195833
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate
SMILESCCCCC1=C(C(=O)OC(=O)C2=C(CCCC)CC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H26O3.C4H4O4/c1-3-5-7-13-9-11-15(13)17(19)21-18(20)16-12-10-14(16)8-6-4-2;5-3(6)1-2-4(7)8/h3-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGXJWXCDNEORCCL-BTJKTKAUSA-N
XLogP4.33
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;undecane
CID 157202832
ethenyl acetate;propyl 2-heptylcyclobutene-1-carboxylate
CID 121317149
CID 6328545
CID 6328545
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963
methyl 2-butyl-5-oxocyclopentene-1-carboxylate
CID 10058509
butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 88769122
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
(Z)-but-2-enedioic acid;dibutyl(dichloro)stannane
CID 162328803
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate?
The IUPAC name of (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate (CID 87195833) is (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate?
The canonical SMILES for (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate is CCCCC1=C(C(=O)OC(=O)C2=C(CCCC)CC2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate?
The InChIKey is GXJWXCDNEORCCL-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H26O3.C4H4O4/c1-3-5-7-13-9-11-15(13)17(19)21-18(20)16-12-10-14(16)8-6-4-2;5-3(6)1-2-4(7)8/h3-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate?
(Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2-butylcyclobutene-1-carbonyl) 2-butylcyclobutene-1-carboxylate is sourced from PubChem (CID 87195833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).