(E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid

C11H17NO4 — CID 116634324

IUPAC(E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCCCC1CO
InChIInChI=1S/C11H17NO4/c13-8-9-4-2-1-3-7-12(9)10(14)5-6-11(15)16/h5-6,9,13H,1-4,7-8H2,(H,15,16)/b6-5+
InChIKeyNGBFIEMSPMCGAB-AATRIKPKSA-N
MW227.26 g/mol
LogP0.39
Rot. Bonds3

About (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid

(E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid (PubChem CID 116634324) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid
PubChem CID116634324
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCCCC1CO
InChIInChI=1S/C11H17NO4/c13-8-9-4-2-1-3-7-12(9)10(14)5-6-11(15)16/h5-6,9,13H,1-4,7-8H2,(H,15,16)/b6-5+
InChIKeyNGBFIEMSPMCGAB-AATRIKPKSA-N
XLogP0.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 16791895
(E)-4-[2-(hydroxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 43578331
4-[2-(2-Hydroxyethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 57368681
4-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 76943983
(E)-4-[(2-hydroxycyclohexyl)-methylamino]-4-oxobut-2-enoic acid
CID 102631693
(E)-4-[(2-hydroxycycloheptyl)amino]-4-oxobut-2-enoic acid
CID 104279881
4-[2-(Hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104891488
4-[2-(Hydroxymethyl)azepan-1-yl]-2-methylbut-2-enoic acid
CID 104891552
1-[2-(Hydroxymethyl)azepan-1-yl]prop-2-en-1-one
CID 116634368
(E)-1-[2-(hydroxymethyl)azepan-1-yl]but-2-en-1-one
CID 116634373
(E)-4-[2-(hydroxymethyl)azepan-1-yl]but-2-enoic acid
CID 116635268
(E)-4-(2-(1-hydroxyethyl)piperidin-1-yl)-4-oxobut-2-enoic acid
CID 121201757

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid (CID 116634324) is (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCCCC1CO.
What is the InChIKey of (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is NGBFIEMSPMCGAB-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NO4/c13-8-9-4-2-1-3-7-12(9)10(14)5-6-11(15)16/h5-6,9,13H,1-4,7-8H2,(H,15,16)/b6-5+.
What are the key properties of (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(hydroxymethyl)azepan-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 116634324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).