undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate

C27H51NO3 — CID 91705294

IUPACundecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C27H51NO3/c1-4-7-10-13-14-15-16-17-20-25-31-27(30)22-21-26(29)28(23-18-11-8-5-2)24-19-12-9-6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+
InChIKeyMQIXNYCJNSYBHZ-QURGRASLSA-N
MW437.71 g/mol
LogP7.61
Rot. Bonds22

About undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate

undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (PubChem CID 91705294) has the molecular formula C27H51NO3 and a molecular weight of 437.71 g/mol. Its IUPAC name is undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameundecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
PubChem CID91705294
Molecular FormulaC27H51NO3
Molecular Weight437.71 g/mol
Exact Mass437.39
IUPAC Nameundecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C27H51NO3/c1-4-7-10-13-14-15-16-17-20-25-31-27(30)22-21-26(29)28(23-18-11-8-5-2)24-19-12-9-6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+
InChIKeyMQIXNYCJNSYBHZ-QURGRASLSA-N
XLogP7.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The IUPAC name of undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (CID 91705294) is undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The canonical SMILES for undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is CCCCCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The InChIKey is MQIXNYCJNSYBHZ-QURGRASLSA-N. The full InChI is InChI=1S/C27H51NO3/c1-4-7-10-13-14-15-16-17-20-25-31-27(30)22-21-26(29)28(23-18-11-8-5-2)24-19-12-9-6-3/h21-22H,4-20,23-25H2,1-3H3/b22-21+.
What are the key properties of undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate has a molecular weight of 437.71 g/mol, XLogP of 7.61, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91705294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).