(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C13H21NO3 — CID 55168115

IUPAC(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCCCCCC1
InChIInChI=1S/C13H21NO3/c1-10(11(2)13(16)17)12(15)14-8-6-4-3-5-7-9-14/h3-9H2,1-2H3,(H,16,17)/b11-10-
InChIKeyKONIDPNQHLLLOL-KHPPLWFESA-N
MW239.31 g/mol
LogP2.20
Rot. Bonds2

About (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55168115) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55168115
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCCCCCC1
InChIInChI=1S/C13H21NO3/c1-10(11(2)13(16)17)12(15)14-8-6-4-3-5-7-9-14/h3-9H2,1-2H3,(H,16,17)/b11-10-
InChIKeyKONIDPNQHLLLOL-KHPPLWFESA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
CID 76992411
2,3-dimethyl-4-oxo-4-(4-propanoyl-1,4-diazepan-1-yl)but-2-enoic acid
CID 76992793
2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 103194981
2,3-dimethyl-4-oxo-4-(4-propylazepan-1-yl)but-2-enoic acid
CID 77024575
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992014
1-(azepan-1-yl)-2-methylprop-2-en-1-one
CID 22146478
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 79189100
4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993190
2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid
CID 76991388
2-hydroxyimino-1-piperidin-1-ylpropan-1-one
CID 71404866
4-[2-(hydroxymethyl)azepan-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104891488
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55168115) is (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)N1CCCCCCC1.
What is the InChIKey of (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is KONIDPNQHLLLOL-KHPPLWFESA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(11(2)13(16)17)12(15)14-8-6-4-3-5-7-9-14/h3-9H2,1-2H3,(H,16,17)/b11-10-.
What are the key properties of (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55168115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).