hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate

C24H45NO3 — CID 91734468

IUPAChexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCCCC
InChIInChI=1S/C24H45NO3/c1-4-7-10-13-15-20-25(21-16-14-11-8-5-2)23(26)18-19-24(27)28-22-17-12-9-6-3/h18-19H,4-17,20-22H2,1-3H3/b19-18+
InChIKeyDTFJPCCPQNIBAU-VHEBQXMUSA-N
MW395.63 g/mol
LogP6.44
Rot. Bonds19

About hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate

hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (PubChem CID 91734468) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namehexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
PubChem CID91734468
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Namehexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCCCC
InChIInChI=1S/C24H45NO3/c1-4-7-10-13-15-20-25(21-16-14-11-8-5-2)23(26)18-19-24(27)28-22-17-12-9-6-3/h18-19H,4-17,20-22H2,1-3H3/b19-18+
InChIKeyDTFJPCCPQNIBAU-VHEBQXMUSA-N
XLogP6.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.44
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 hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The IUPAC name of hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (CID 91734468) is hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.
What is the SMILES notation for hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The canonical SMILES for hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is CCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCCCC.
What is the InChIKey of hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The InChIKey is DTFJPCCPQNIBAU-VHEBQXMUSA-N. The full InChI is InChI=1S/C24H45NO3/c1-4-7-10-13-15-20-25(21-16-14-11-8-5-2)23(26)18-19-24(27)28-22-17-12-9-6-3/h18-19H,4-17,20-22H2,1-3H3/b19-18+.
What are the key properties of hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate has a molecular weight of 395.63 g/mol, XLogP of 6.44, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91734468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).