bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate

C16H16O6 — CID 87899904

IUPACbis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate
SMILESCC1=C(C(=O)OC(=O)/C=C\C(=O)OC(=O)C2=C(C)CC2)CC1
InChIInChI=1S/C16H16O6/c1-9-3-5-11(9)15(19)21-13(17)7-8-14(18)22-16(20)12-6-4-10(12)2/h7-8H,3-6H2,1-2H3/b8-7-
InChIKeyCKOXUQJTGHKASI-FPLPWBNLSA-N
MW304.30 g/mol
LogP1.90
Rot. Bonds4

About bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate

bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate (PubChem CID 87899904) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate
PubChem CID87899904
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Namebis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate
SMILESCC1=C(C(=O)OC(=O)/C=C\C(=O)OC(=O)C2=C(C)CC2)CC1
InChIInChI=1S/C16H16O6/c1-9-3-5-11(9)15(19)21-13(17)7-8-14(18)22-16(20)12-6-4-10(12)2/h7-8H,3-6H2,1-2H3/b8-7-
InChIKeyCKOXUQJTGHKASI-FPLPWBNLSA-N
XLogP1.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-methylcyclobutene-1-carboxylate
CID 21107903
sulfanyl 2-methylcyclobutene-1-carboxylate
CID 91053369
methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid
CID 87486195
1-(2-methylcyclobuten-1-yl)ethanone
CID 15560815
4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid
CID 57263438
dipropanoyl (Z)-but-2-enedioate
CID 88688365
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
bis(ethenyl) cyclohexene-1,2-dicarboxylate
CID 101305752
4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
CID 123323668
[(E)-but-2-enoyl] benzoate
CID 87397529
dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
CID 54679371

Frequently Asked Questions

What is the IUPAC name of bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate (CID 87899904) is bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate is CC1=C(C(=O)OC(=O)/C=C\C(=O)OC(=O)C2=C(C)CC2)CC1.
What is the InChIKey of bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate?
The InChIKey is CKOXUQJTGHKASI-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H16O6/c1-9-3-5-11(9)15(19)21-13(17)7-8-14(18)22-16(20)12-6-4-10(12)2/h7-8H,3-6H2,1-2H3/b8-7-.
What are the key properties of bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate?
bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate has a molecular weight of 304.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylcyclobutene-1-carbonyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87899904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).