methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate

C19H35NO5 — CID 58572045

IUPACmethyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate
SMILESCCCCCCCC(C)(O)/C=C/[C@H](NC(=O)C(C)(C)CO)C(=O)OC
InChIInChI=1S/C19H35NO5/c1-6-7-8-9-10-12-19(4,24)13-11-15(16(22)25-5)20-17(23)18(2,3)14-21/h11,13,15,21,24H,6-10,12,14H2,1-5H3,(H,20,23)/b13-11+/t15-,19?/m0/s1
InChIKeyAIXCNRAGZJBODF-OTMVUBOWSA-N
MW357.49 g/mol
LogP2.33
Rot. Bonds12

About methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate

methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate (PubChem CID 58572045) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate
PubChem CID58572045
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Namemethyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate
SMILESCCCCCCCC(C)(O)/C=C/[C@H](NC(=O)C(C)(C)CO)C(=O)OC
InChIInChI=1S/C19H35NO5/c1-6-7-8-9-10-12-19(4,24)13-11-15(16(22)25-5)20-17(23)18(2,3)14-21/h11,13,15,21,24H,6-10,12,14H2,1-5H3,(H,20,23)/b13-11+/t15-,19?/m0/s1
InChIKeyAIXCNRAGZJBODF-OTMVUBOWSA-N
XLogP2.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate with MolForge

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Related Compounds

methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate
CID 58572047
methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate
CID 88872316
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate
CID 75108304
methyl (E)-2-acetamido-5-hydroxydodec-3-enoate
CID 58572061
(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid
CID 156679904
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate
CID 101357387
2-methylheptan-2-yloxy prop-2-enyl carbonate
CID 54006336
2-hexyl-N-hydroxy-2-methyloctanamide
CID 170033401
methyl 3-hydroxy-2,3-dimethylheptanoate
CID 6422821
2-hydroxy-2-methylundecanal
CID 66038378
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate?
The IUPAC name of methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate (CID 58572045) is methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate.
What is the SMILES notation for methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate?
The canonical SMILES for methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate is CCCCCCCC(C)(O)/C=C/[C@H](NC(=O)C(C)(C)CO)C(=O)OC.
What is the InChIKey of methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate?
The InChIKey is AIXCNRAGZJBODF-OTMVUBOWSA-N. The full InChI is InChI=1S/C19H35NO5/c1-6-7-8-9-10-12-19(4,24)13-11-15(16(22)25-5)20-17(23)18(2,3)14-21/h11,13,15,21,24H,6-10,12,14H2,1-5H3,(H,20,23)/b13-11+/t15-,19?/m0/s1.
What are the key properties of methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate?
methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate has a molecular weight of 357.49 g/mol, XLogP of 2.33, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate is sourced from PubChem (CID 58572045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).