(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid

C16H29NO4 — CID 18527110

IUPAC(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCN(CCO)C(=O)/C=C\C(=O)O
InChIInChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-12-17(13-14-18)15(19)10-11-16(20)21/h10-11,18H,2-9,12-14H2,1H3,(H,20,21)/b11-10-
InChIKeyCGAKNEVMTVWEBR-KHPPLWFESA-N
MW299.41 g/mol
LogP2.59
Rot. Bonds13

About (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid

(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 18527110) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
PubChem CID18527110
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCN(CCO)C(=O)/C=C\C(=O)O
InChIInChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-12-17(13-14-18)15(19)10-11-16(20)21/h10-11,18H,2-9,12-14H2,1H3,(H,20,21)/b11-10-
InChIKeyCGAKNEVMTVWEBR-KHPPLWFESA-N
XLogP2.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
CID 88519286
(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801
heptyl (E)-4-[di(nonyl)amino]-4-oxobut-2-enoate
CID 91739942
but-2-enedioic acid;undecane
CID 157202832
5-[dodecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 3327621
5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 4249271
4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
CID 76886080
3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid
CID 62230259
1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea
CID 88673985
2-oxo-N,N-dipentylacetamide
CID 173270633
hexyl(octadecyl)carbamic acid
CID 87702094
3-amino-N-hexyl-N-(2-hydroxyethyl)-2,2-dimethylpropanamide
CID 113307587

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid (CID 18527110) is (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid is CCCCCCCCCCN(CCO)C(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is CGAKNEVMTVWEBR-KHPPLWFESA-N. The full InChI is InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-12-17(13-14-18)15(19)10-11-16(20)21/h10-11,18H,2-9,12-14H2,1H3,(H,20,21)/b11-10-.
What are the key properties of (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.59, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18527110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).