2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate

C28H50N2O6 — CID 162067826

IUPAC2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate
SMILESC=C(NC(=O)CCCCCCCCC)C(=O)OC.CC=C(NC(=O)CCCCCCCCC)C(=O)O
InChIInChI=1S/2C14H25NO3/c1-4-5-6-7-8-9-10-11-13(16)15-12(2)14(17)18-3;1-3-5-6-7-8-9-10-11-13(16)15-12(4-2)14(17)18/h2,4-11H2,1,3H3,(H,15,16);4H,3,5-11H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZARLMZUHDQWLIH-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.16
Rot. Bonds20

About 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate

2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate (PubChem CID 162067826) has the molecular formula C28H50N2O6 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate.

Molecular Properties

Compound Name2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate
PubChem CID162067826
Molecular FormulaC28H50N2O6
Molecular Weight510.72 g/mol
Exact Mass510.37
IUPAC Name2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate
SMILESC=C(NC(=O)CCCCCCCCC)C(=O)OC.CC=C(NC(=O)CCCCCCCCC)C(=O)O
InChIInChI=1S/2C14H25NO3/c1-4-5-6-7-8-9-10-11-13(16)15-12(2)14(17)18-3;1-3-5-6-7-8-9-10-11-13(16)15-12(4-2)14(17)18/h2,4-11H2,1,3H3,(H,15,16);4H,3,5-11H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZARLMZUHDQWLIH-UHFFFAOYSA-N
XLogP6.16
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid
CID 158645192
2-(heptanoylamino)but-2-enoic acid
CID 54363986
2-(octadecanoylamino)prop-2-enoic acid
CID 126504560
2-(pentanoylamino)prop-2-enoic acid
CID 87954179
N-decanoyldecanamide
CID 87914075
N-prop-1-en-2-ylheptanamide
CID 89354267
N-octanoyloctanamide;hydrobromide
CID 175059894
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
N-(2-methylprop-2-enoyl)heptadecanamide
CID 91422335
methyl (Z)-2-chloro-3-methylundec-2-enoate
CID 87935444
N-acetylundecanamide
CID 18949728
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590

Frequently Asked Questions

What is the IUPAC name of 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate?
The IUPAC name of 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate (CID 162067826) is 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate.
What is the SMILES notation for 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate?
The canonical SMILES for 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate is C=C(NC(=O)CCCCCCCCC)C(=O)OC.CC=C(NC(=O)CCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate?
The InChIKey is ZARLMZUHDQWLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H25NO3/c1-4-5-6-7-8-9-10-11-13(16)15-12(2)14(17)18-3;1-3-5-6-7-8-9-10-11-13(16)15-12(4-2)14(17)18/h2,4-11H2,1,3H3,(H,15,16);4H,3,5-11H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate?
2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate has a molecular weight of 510.72 g/mol, XLogP of 6.16, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate is sourced from PubChem (CID 162067826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).