2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate

C23H41NO9 — CID 91147107

IUPAC2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCO
InChIInChI=1S/C15H25NO6.C8H16O3/c1-6-15(4,5)13(18)21-9-10-22-14(19)16-7-8-20-12(17)11(2)3;1-4-8(2,3)7(10)11-6-5-9/h2,6-10H2,1,3-5H3,(H,16,19);9H,4-6H2,1-3H3
InChIKeyFHIIHCNHUWUPRH-UHFFFAOYSA-N
MW475.58 g/mol
LogP2.77
Rot. Bonds13

About 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate

2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate (PubChem CID 91147107) has the molecular formula C23H41NO9 and a molecular weight of 475.58 g/mol. Its IUPAC name is 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
PubChem CID91147107
Molecular FormulaC23H41NO9
Molecular Weight475.58 g/mol
Exact Mass475.28
IUPAC Name2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCO
InChIInChI=1S/C15H25NO6.C8H16O3/c1-6-15(4,5)13(18)21-9-10-22-14(19)16-7-8-20-12(17)11(2)3;1-4-8(2,3)7(10)11-6-5-9/h2,6-10H2,1,3-5H3,(H,16,19);9H,4-6H2,1-3H3
InChIKeyFHIIHCNHUWUPRH-UHFFFAOYSA-N
XLogP2.77
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
2-[2-[2-(2-hydroxyethoxymethyl)-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxymethyl]butoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289555
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid
CID 126492984
2-[(2-ethyl-2-methyl-3-oxobutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 58965886
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate
CID 153467663
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91574980
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate (CID 91147107) is 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate is C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is FHIIHCNHUWUPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6.C8H16O3/c1-6-15(4,5)13(18)21-9-10-22-14(19)16-7-8-20-12(17)11(2)3;1-4-8(2,3)7(10)11-6-5-9/h2,6-10H2,1,3-5H3,(H,16,19);9H,4-6H2,1-3H3.
What are the key properties of 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 475.58 g/mol, XLogP of 2.77, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91147107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).