ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate

C15H29NO4 — CID 139661267

IUPACethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate
SMILESCCOC(=O)C(CCC(C)C)(CCC(C)C)C(=O)NO
InChIInChI=1S/C15H29NO4/c1-6-20-14(18)15(13(17)16-19,9-7-11(2)3)10-8-12(4)5/h11-12,19H,6-10H2,1-5H3,(H,16,17)
InChIKeyVPRITYRYAUHACB-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.91
Rot. Bonds9

About ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate

ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate (PubChem CID 139661267) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate
PubChem CID139661267
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nameethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate
SMILESCCOC(=O)C(CCC(C)C)(CCC(C)C)C(=O)NO
InChIInChI=1S/C15H29NO4/c1-6-20-14(18)15(13(17)16-19,9-7-11(2)3)10-8-12(4)5/h11-12,19H,6-10H2,1-5H3,(H,16,17)
InChIKeyVPRITYRYAUHACB-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191
diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
CID 103972541
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
CID 62398779
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 154300187
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-(3-methylbutyl)hexanoate
CID 134864009
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate?
The IUPAC name of ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate (CID 139661267) is ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate.
What is the SMILES notation for ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate?
The canonical SMILES for ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate is CCOC(=O)C(CCC(C)C)(CCC(C)C)C(=O)NO.
What is the InChIKey of ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate?
The InChIKey is VPRITYRYAUHACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-6-20-14(18)15(13(17)16-19,9-7-11(2)3)10-8-12(4)5/h11-12,19H,6-10H2,1-5H3,(H,16,17).
What are the key properties of ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate?
ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate has a molecular weight of 287.40 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate is sourced from PubChem (CID 139661267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).