dibutyl 4-methanimidoylpent-2-enedioate

C14H23NO4 — CID 57276320

IUPACdibutyl 4-methanimidoylpent-2-enedioate
SMILES[H]/N=C/C(C=CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C14H23NO4/c1-3-5-9-18-13(16)8-7-12(11-15)14(17)19-10-6-4-2/h7-8,11-12,15H,3-6,9-10H2,1-2H3/b8-7?,15-11+
InChIKeyOPMKLFUKZOWJFK-PNAIXCMCSA-N
MW269.34 g/mol
LogP2.49
Rot. Bonds10

About dibutyl 4-methanimidoylpent-2-enedioate

dibutyl 4-methanimidoylpent-2-enedioate (PubChem CID 57276320) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is dibutyl 4-methanimidoylpent-2-enedioate.

Molecular Properties

Compound Namedibutyl 4-methanimidoylpent-2-enedioate
PubChem CID57276320
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namedibutyl 4-methanimidoylpent-2-enedioate
SMILES[H]/N=C/C(C=CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C14H23NO4/c1-3-5-9-18-13(16)8-7-12(11-15)14(17)19-10-6-4-2/h7-8,11-12,15H,3-6,9-10H2,1-2H3/b8-7?,15-11+
InChIKeyOPMKLFUKZOWJFK-PNAIXCMCSA-N
XLogP2.49
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-methanimidoylpent-2-enedioate
CID 57096989
Diethyl 4-ethanimidoylpent-2-enedioate
CID 90807613
Dimethyl 4-(tert-butyliminomethyl)pent-2-enedioate
CID 90976962
ethyl (Z)-2-[(Z)-3-imino-2-methylprop-1-enyl]pent-2-enoate
CID 174251292

Frequently Asked Questions

What is the IUPAC name of dibutyl 4-methanimidoylpent-2-enedioate?
The IUPAC name of dibutyl 4-methanimidoylpent-2-enedioate (CID 57276320) is dibutyl 4-methanimidoylpent-2-enedioate.
What is the SMILES notation for dibutyl 4-methanimidoylpent-2-enedioate?
The canonical SMILES for dibutyl 4-methanimidoylpent-2-enedioate is [H]/N=C/C(C=CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 4-methanimidoylpent-2-enedioate?
The InChIKey is OPMKLFUKZOWJFK-PNAIXCMCSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-5-9-18-13(16)8-7-12(11-15)14(17)19-10-6-4-2/h7-8,11-12,15H,3-6,9-10H2,1-2H3/b8-7?,15-11+.
What are the key properties of dibutyl 4-methanimidoylpent-2-enedioate?
dibutyl 4-methanimidoylpent-2-enedioate has a molecular weight of 269.34 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 4-methanimidoylpent-2-enedioate is sourced from PubChem (CID 57276320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).