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

C23H43NO3 — CID 91713236

IUPACpentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C23H43NO3/c1-4-7-10-12-14-19-24(20-15-13-11-8-5-2)22(25)17-18-23(26)27-21-16-9-6-3/h17-18H,4-16,19-21H2,1-3H3/b18-17+
InChIKeyHNVPXUIYPCHRQH-ISLYRVAYSA-N
MW381.60 g/mol
LogP6.05
Rot. Bonds18

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

pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (PubChem CID 91713236) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namepentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
PubChem CID91713236
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Namepentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate
SMILESCCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCCC
InChIInChI=1S/C23H43NO3/c1-4-7-10-12-14-19-24(20-15-13-11-8-5-2)22(25)17-18-23(26)27-21-16-9-6-3/h17-18H,4-16,19-21H2,1-3H3/b18-17+
InChIKeyHNVPXUIYPCHRQH-ISLYRVAYSA-N
XLogP6.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.05
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 pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The IUPAC name of pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate (CID 91713236) is pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate.
What is the SMILES notation for pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The canonical SMILES for pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is CCCCCCCN(CCCCCCC)C(=O)/C=C/C(=O)OCCCCC.
What is the InChIKey of pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
The InChIKey is HNVPXUIYPCHRQH-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-4-7-10-12-14-19-24(20-15-13-11-8-5-2)22(25)17-18-23(26)27-21-16-9-6-3/h17-18H,4-16,19-21H2,1-3H3/b18-17+.
What are the key properties of pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate?
pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate has a molecular weight of 381.60 g/mol, XLogP of 6.05, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-4-(diheptylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91713236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).