acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate

C19H35NO5 — CID 139889656

IUPACacetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCN(C)C(=O)C(O)CC(=O)OC(C)=O
InChIInChI=1S/C19H35NO5/c1-4-5-6-7-8-9-10-11-12-13-14-20(3)19(24)17(22)15-18(23)25-16(2)21/h17,22H,4-15H2,1-3H3
InChIKeyCIIUPEZEXQEOAD-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.21
Rot. Bonds14

About acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate

acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate (PubChem CID 139889656) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameacetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate
PubChem CID139889656
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Nameacetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCN(C)C(=O)C(O)CC(=O)OC(C)=O
InChIInChI=1S/C19H35NO5/c1-4-5-6-7-8-9-10-11-12-13-14-20(3)19(24)17(22)15-18(23)25-16(2)21/h17,22H,4-15H2,1-3H3
InChIKeyCIIUPEZEXQEOAD-UHFFFAOYSA-N
XLogP3.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid
CID 139889658
3-amino-2-hydroxy-N-methyl-N-pentylpropanamide
CID 115180815
N,N'-diheptyl-2-methoxy-N,N'-dimethylpropanediamide
CID 614798
N-decyl-N-methylacetamide
CID 22114742
(2R,3S)-2,3-dihydroxy-N-methyl-N-pentylbutanamide
CID 143155247
ethane;N-methyl-N-octylacetamide
CID 142531459
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid
CID 115164692
N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
CID 87219265
acetyl dodecanoate;azane
CID 174531393
N,N'-dibutyl-N,N'-dimethyl-2-tetradecylpropanediamide
CID 14944519
N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide
CID 71348515

Frequently Asked Questions

What is the IUPAC name of acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate?
The IUPAC name of acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate (CID 139889656) is acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate.
What is the SMILES notation for acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate?
The canonical SMILES for acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate is CCCCCCCCCCCCN(C)C(=O)C(O)CC(=O)OC(C)=O.
What is the InChIKey of acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate?
The InChIKey is CIIUPEZEXQEOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO5/c1-4-5-6-7-8-9-10-11-12-13-14-20(3)19(24)17(22)15-18(23)25-16(2)21/h17,22H,4-15H2,1-3H3.
What are the key properties of acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate?
acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate has a molecular weight of 357.49 g/mol, XLogP of 3.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate is sourced from PubChem (CID 139889656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).