(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid

C40H77NO3 — CID 88519286

IUPAC(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)/C=C\C(=O)O
InChIInChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(39(42)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3,(H,43,44)/b36-35-
InChIKeyHTRLXOMMTVVUAO-KXYMVQBMSA-N
MW620.06 g/mol
LogP12.98
Rot. Bonds36

About (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid

(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid (PubChem CID 88519286) has the molecular formula C40H77NO3 and a molecular weight of 620.06 g/mol. Its IUPAC name is (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
PubChem CID88519286
Molecular FormulaC40H77NO3
Molecular Weight620.06 g/mol
Exact Mass619.59
IUPAC Name(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)/C=C\C(=O)O
InChIInChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(39(42)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3,(H,43,44)/b36-35-
InChIKeyHTRLXOMMTVVUAO-KXYMVQBMSA-N
XLogP12.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.06
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 18527110
(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801
heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
CID 91739942
but-2-enedioic acid;undecane
CID 157202832
4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
CID 76886080
2-oxo-N,N-dipentylacetamide
CID 173270633
hexyl(octadecyl)carbamic acid
CID 87702094
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
N,N-dibutylpent-2-enamide
CID 154390041
N,N,N',N'-tetrahexyloxamide
CID 6424911
but-2-enoic acid;tetracosane
CID 159276528

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid (CID 88519286) is (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid?
The InChIKey is HTRLXOMMTVVUAO-KXYMVQBMSA-N. The full InChI is InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(39(42)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3,(H,43,44)/b36-35-.
What are the key properties of (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid?
(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid has a molecular weight of 620.06 g/mol, XLogP of 12.98, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 88519286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).