dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate

C13H19NO4 — CID 15946192

IUPACdimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=C/NC1CCCC1)C(=O)OC
InChIInChI=1S/C13H19NO4/c1-17-12(15)8-7-10(13(16)18-2)9-14-11-5-3-4-6-11/h7-9,11,14H,3-6H2,1-2H3/b8-7+,10-9-
InChIKeyKKLHFPGUUSQVFP-GOJKSUSPSA-N
MW253.30 g/mol
LogP1.30
Rot. Bonds5

About dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate

dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate (PubChem CID 15946192) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate
PubChem CID15946192
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namedimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=C/NC1CCCC1)C(=O)OC
InChIInChI=1S/C13H19NO4/c1-17-12(15)8-7-10(13(16)18-2)9-14-11-5-3-4-6-11/h7-9,11,14H,3-6H2,1-2H3/b8-7+,10-9-
InChIKeyKKLHFPGUUSQVFP-GOJKSUSPSA-N
XLogP1.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
dimethyl 4-[1-[cyclopentyl(methyl)amino]ethylidene]pent-2-enedioate
CID 151044374
methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate
CID 54716129
dimethyl 4-(anilinomethylidene)pent-2-enedioate
CID 3660146
CID 160615105
CID 160615105
methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate
CID 103239273
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate
CID 167312524
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
methyl (E)-3-dicyclohexylphosphanylprop-2-enoate
CID 101442082
4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate
CID 70390083
dimethyl octa-2,4,6-trienedioate
CID 5250542

Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate (CID 15946192) is dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate is COC(=O)/C=C/C(=C/NC1CCCC1)C(=O)OC.
What is the InChIKey of dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate?
The InChIKey is KKLHFPGUUSQVFP-GOJKSUSPSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-12(15)8-7-10(13(16)18-2)9-14-11-5-3-4-6-11/h7-9,11,14H,3-6H2,1-2H3/b8-7+,10-9-.
What are the key properties of dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate?
dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate has a molecular weight of 253.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate is sourced from PubChem (CID 15946192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).