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

C23H43NO3 — CID 91705290

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

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

heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (PubChem CID 91705290) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameheptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
PubChem CID91705290
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Nameheptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate
SMILESCCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C23H43NO3/c1-4-7-10-13-16-21-27-23(26)18-17-22(25)24(19-14-11-8-5-2)20-15-12-9-6-3/h17-18H,4-16,19-21H2,1-3H3/b18-17+
InChIKeyQVPDCFDTDRYHRE-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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Related Compounds

methyl (Z)-4-[cyanomethyl(tetradecyl)amino]-4-oxobut-2-enoate
CID 168271076
methyl (E)-4-[cyanomethyl(tetradecyl)amino]-4-oxobut-2-enoate
CID 168279199
methyl (E)-4-oxo-4-[prop-2-ynyl(tetradecyl)amino]but-2-enoate
CID 168279668
trimethyl-[6-[(E)-4-octoxy-4-oxobut-2-enoyl]oxyhexyl]azanium bromide
CID 11091616
Triethyl(11-prop-2-enoyloxyundecyl)azanium
CID 91118081
Decyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium
CID 44139934
Dodecyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium
CID 44139942
Dimethyl-(11-prop-2-enoyloxyundecyl)-tetradecylazanium
CID 44139944
Fumaric acid, monoamide, N,N-dihexyl-, hexyl ester
CID 91705272
Fumaric acid, monoamide, N,N-dihexyl-, propyl ester
CID 91705275
Fumaric acid, monoamide, N,N-dihexyl-, isobutyl ester
CID 91705289
Fumaric acid, monoamide, N,N-dihexyl-, isohexyl ester
CID 91705291

Frequently Asked Questions

What is the IUPAC name of heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The IUPAC name of heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate (CID 91705290) is heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The canonical SMILES for heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is CCCCCCCOC(=O)/C=C/C(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
The InChIKey is QVPDCFDTDRYHRE-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-4-7-10-13-16-21-27-23(26)18-17-22(25)24(19-14-11-8-5-2)20-15-12-9-6-3/h17-18H,4-16,19-21H2,1-3H3/b18-17+.
What are the key properties of heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate?
heptyl (E)-4-(dihexylamino)-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 heptyl (E)-4-(dihexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91705290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).