but-2-enedioic acid;1-methyl-4-methylidenepiperidine

C11H17NO4 — CID 67948118

IUPACbut-2-enedioic acid;1-methyl-4-methylidenepiperidine
SMILESC=C1CCN(C)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H13N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h1,3-6H2,2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXOTJYKGIHUJORG-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.98
Rot. Bonds2

About but-2-enedioic acid;1-methyl-4-methylidenepiperidine

but-2-enedioic acid;1-methyl-4-methylidenepiperidine (PubChem CID 67948118) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is but-2-enedioic acid;1-methyl-4-methylidenepiperidine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-methyl-4-methylidenepiperidine
PubChem CID67948118
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namebut-2-enedioic acid;1-methyl-4-methylidenepiperidine
SMILESC=C1CCN(C)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H13N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h1,3-6H2,2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXOTJYKGIHUJORG-UHFFFAOYSA-N
XLogP0.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane
CID 131851898
carbonic acid;1,4-dimethylidenecyclohexane
CID 69178378
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
(1-methylcyclopropyl)-(4-methylidenepiperidin-1-yl)methanone
CID 126992987
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
(Z)-4-(1-methylpiperidine-4-carbonyl)oxy-4-oxobut-2-enoic acid
CID 175312259
(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82522082
1,4-dimethyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 23323988
(Z)-but-2-enedioic acid;ethene;manganese
CID 54606396
sodium;(Z)-but-2-enedioic acid;ethene
CID 54602803
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
2-(1-methylpiperidin-4-ylidene)acetamide;dihydrochloride
CID 142732961

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-methyl-4-methylidenepiperidine?
The IUPAC name of but-2-enedioic acid;1-methyl-4-methylidenepiperidine (CID 67948118) is but-2-enedioic acid;1-methyl-4-methylidenepiperidine.
What is the SMILES notation for but-2-enedioic acid;1-methyl-4-methylidenepiperidine?
The canonical SMILES for but-2-enedioic acid;1-methyl-4-methylidenepiperidine is C=C1CCN(C)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-methyl-4-methylidenepiperidine?
The InChIKey is XOTJYKGIHUJORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C4H4O4/c1-7-3-5-8(2)6-4-7;5-3(6)1-2-4(7)8/h1,3-6H2,2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-methyl-4-methylidenepiperidine?
but-2-enedioic acid;1-methyl-4-methylidenepiperidine has a molecular weight of 227.26 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-methyl-4-methylidenepiperidine is sourced from PubChem (CID 67948118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).