(Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid

C14H25NO4 — CID 88748413

IUPAC(Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid
SMILESCCCCC(COC(=O)/C=C\C(=O)O)N(CC)CC
InChIInChI=1S/C14H25NO4/c1-4-7-8-12(15(5-2)6-3)11-19-14(18)10-9-13(16)17/h9-10,12H,4-8,11H2,1-3H3,(H,16,17)/b10-9-
InChIKeyJPJZJJWOEFFWIS-KTKRTIGZSA-N
MW271.36 g/mol
LogP2.07
Rot. Bonds10

About (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid

(Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid (PubChem CID 88748413) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid
PubChem CID88748413
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid
SMILESCCCCC(COC(=O)/C=C\C(=O)O)N(CC)CC
InChIInChI=1S/C14H25NO4/c1-4-7-8-12(15(5-2)6-3)11-19-14(18)10-9-13(16)17/h9-10,12H,4-8,11H2,1-3H3,(H,16,17)/b10-9-
InChIKeyJPJZJJWOEFFWIS-KTKRTIGZSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid (CID 88748413) is (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid is CCCCC(COC(=O)/C=C\C(=O)O)N(CC)CC.
What is the InChIKey of (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid?
The InChIKey is JPJZJJWOEFFWIS-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-7-8-12(15(5-2)6-3)11-19-14(18)10-9-13(16)17/h9-10,12H,4-8,11H2,1-3H3,(H,16,17)/b10-9-.
What are the key properties of (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid?
(Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(diethylamino)hexoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 88748413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).