(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate

C17H25N3O6 — CID 54583422

IUPAC(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate
SMILESCCC/C=C/CNC(=O)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H21N3O2.C4H4O4/c1-2-3-4-5-8-15-13(17)18-9-6-7-12-10-14-11-16-12;5-3(6)1-2-4(7)8/h4-5,10-11H,2-3,6-9H2,1H3,(H,14,16)(H,15,17);1-2H,(H,5,6)(H,7,8)/b5-4+;2-1-
InChIKeyJNPDXGCZADLGRM-WCNLUQOZSA-N
MW367.40 g/mol
LogP2.14
Rot. Bonds10

About (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate

(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate (PubChem CID 54583422) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate
PubChem CID54583422
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate
SMILESCCC/C=C/CNC(=O)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H21N3O2.C4H4O4/c1-2-3-4-5-8-15-13(17)18-9-6-7-12-10-14-11-16-12;5-3(6)1-2-4(7)8/h4-5,10-11H,2-3,6-9H2,1H3,(H,14,16)(H,15,17);1-2H,(H,5,6)(H,7,8)/b5-4+;2-1-
InChIKeyJNPDXGCZADLGRM-WCNLUQOZSA-N
XLogP2.14
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate?
The IUPAC name of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate (CID 54583422) is (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate is CCC/C=C/CNC(=O)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate?
The InChIKey is JNPDXGCZADLGRM-WCNLUQOZSA-N. The full InChI is InChI=1S/C13H21N3O2.C4H4O4/c1-2-3-4-5-8-15-13(17)18-9-6-7-12-10-14-11-16-12;5-3(6)1-2-4(7)8/h4-5,10-11H,2-3,6-9H2,1H3,(H,14,16)(H,15,17);1-2H,(H,5,6)(H,7,8)/b5-4+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate?
(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate has a molecular weight of 367.40 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-2-enyl]carbamate is sourced from PubChem (CID 54583422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).