N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid

C20H40N2O4 — CID 143352631

IUPACN-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid
SMILESCCCCC/C=C\C(C)C(NCO)C(=O)O.CCCCN(C)C(=O)CC
InChIInChI=1S/C12H23NO3.C8H17NO/c1-3-4-5-6-7-8-10(2)11(12(15)16)13-9-14;1-4-6-7-9(3)8(10)5-2/h7-8,10-11,13-14H,3-6,9H2,1-2H3,(H,15,16);4-7H2,1-3H3/b8-7-;
InChIKeyUMAUZWQDDXLUAT-CFYXSCKTSA-N
MW372.55 g/mol
LogP3.41
Rot. Bonds13

About N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid

N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid (PubChem CID 143352631) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid.

Molecular Properties

Compound NameN-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid
PubChem CID143352631
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC NameN-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid
SMILESCCCCC/C=C\C(C)C(NCO)C(=O)O.CCCCN(C)C(=O)CC
InChIInChI=1S/C12H23NO3.C8H17NO/c1-3-4-5-6-7-8-10(2)11(12(15)16)13-9-14;1-4-6-7-9(3)8(10)5-2/h7-8,10-11,13-14H,3-6,9H2,1-2H3,(H,15,16);4-7H2,1-3H3/b8-7-;
InChIKeyUMAUZWQDDXLUAT-CFYXSCKTSA-N
XLogP3.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dimethylnon-4-enoic acid
CID 87090108
(E)-2-(dimethylamino)icos-3-enoic acid
CID 87586189
(Z)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]amino]-3-methyldec-4-enoic acid
CID 143361633
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
2-[(E)-non-1-enyl]propanedioic acid
CID 156873732
2-[(Z)-pentadec-1-enyl]propanedioic acid
CID 156873718
2-[(Z)-oct-1-enyl]propanedioic acid
CID 156873601
2-[(E)-dodec-1-enyl]propanedioic acid
CID 22107420
(2S)-2-(hept-1-enylamino)propanoic acid
CID 142450013
2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid
CID 123741242
(Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid
CID 143056076
(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid
CID 54276023

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid?
The IUPAC name of N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid (CID 143352631) is N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid.
What is the SMILES notation for N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid?
The canonical SMILES for N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid is CCCCC/C=C\C(C)C(NCO)C(=O)O.CCCCN(C)C(=O)CC.
What is the InChIKey of N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid?
The InChIKey is UMAUZWQDDXLUAT-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H23NO3.C8H17NO/c1-3-4-5-6-7-8-10(2)11(12(15)16)13-9-14;1-4-6-7-9(3)8(10)5-2/h7-8,10-11,13-14H,3-6,9H2,1-2H3,(H,15,16);4-7H2,1-3H3/b8-7-;.
What are the key properties of N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid?
N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid has a molecular weight of 372.55 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methylpropanamide;(Z)-2-(hydroxymethylamino)-3-methyldec-4-enoic acid is sourced from PubChem (CID 143352631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).