(E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid

C18H31NO5 — CID 121232788

IUPAC(E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(=O)NCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-14-15-24-18(23)13-12-17(21)22/h12-13H,2-11,14-15H2,1H3,(H,19,20)(H,21,22)/b13-12+
InChIKeyLGOGBKVYHAJYEP-OUKQBFOZSA-N
MW341.45 g/mol
LogP3.21
Rot. Bonds15

About (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid

(E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid (PubChem CID 121232788) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid
PubChem CID121232788
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCC(=O)NCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-14-15-24-18(23)13-12-17(21)22/h12-13H,2-11,14-15H2,1H3,(H,19,20)(H,21,22)/b13-12+
InChIKeyLGOGBKVYHAJYEP-OUKQBFOZSA-N
XLogP3.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid (CID 121232788) is (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid is CCCCCCCCCCCC(=O)NCCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is LGOGBKVYHAJYEP-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-14-15-24-18(23)13-12-17(21)22/h12-13H,2-11,14-15H2,1H3,(H,19,20)(H,21,22)/b13-12+.
What are the key properties of (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.21, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(dodecanoylamino)ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 121232788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).