acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate

C36H66N2O16 — CID 158389619

IUPACacetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCC(C)(CC(C)C(=O)N(C)C)C(=O)OCC(O)COC(C)=O.CCC(C)(CC(C)C(=O)N(C)C)C(=O)OCC1CO1
InChIInChI=1S/C16H29NO6.C14H25NO4.3C2H4O2/c1-7-16(4,8-11(2)14(20)17(5)6)15(21)23-10-13(19)9-22-12(3)18;1-6-14(3,7-10(2)12(16)15(4)5)13(17)19-9-11-8-18-11;3*1-2(3)4/h11,13,19H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3;3*1H3,(H,3,4)
InChIKeyQTDNXJONTHOERB-UHFFFAOYSA-N
MW782.92 g/mol
LogP2.72
Rot. Bonds16

About acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate

acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate (PubChem CID 158389619) has the molecular formula C36H66N2O16 and a molecular weight of 782.92 g/mol. Its IUPAC name is acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Nameacetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
PubChem CID158389619
Molecular FormulaC36H66N2O16
Molecular Weight782.92 g/mol
Exact Mass782.44
IUPAC Nameacetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCC(C)(CC(C)C(=O)N(C)C)C(=O)OCC(O)COC(C)=O.CCC(C)(CC(C)C(=O)N(C)C)C(=O)OCC1CO1
InChIInChI=1S/C16H29NO6.C14H25NO4.3C2H4O2/c1-7-16(4,8-11(2)14(20)17(5)6)15(21)23-10-13(19)9-22-12(3)18;1-6-14(3,7-10(2)12(16)15(4)5)13(17)19-9-11-8-18-11;3*1-2(3)4/h11,13,19H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3;3*1H3,(H,3,4)
InChIKeyQTDNXJONTHOERB-UHFFFAOYSA-N
XLogP2.72
TPSA264.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate with MolForge

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Related Compounds

1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
CID 20769928
bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate
CID 59918247
6-[3-[3-[4,8-bis(dimethylamino)-6-(2-hydroxy-3-methoxypropoxy)carbonyl-2,2,4,6,8-pentamethyldecanoyl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]carbonyl-4-(2,3-dihydroxypropoxycarbonyl)-2,4,6-trimethyloctanoic acid;bis(oxiran-2-ylmethyl) 4-(dimethylcarbamoyl)-2-[2-(dimethylcarbamoyl)-2-methylbutyl]-2,4,6,6-tetramethylheptanedioate;5-(2,3-dihydroxypropoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoic acid;methane;methanol
CID 159425474
cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate
CID 162288982
5-O-tert-butyl 1-O-[3-(3,7-dihydroxynaphthalene-2-carbonyl)oxy-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-tert-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate;3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158265397
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 129174189
1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane
CID 157113837
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate
CID 88553753

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate?
The IUPAC name of acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate (CID 158389619) is acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate?
The canonical SMILES for acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate is CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)(CC(C)C(=O)N(C)C)C(=O)OCC(O)COC(C)=O.CCC(C)(CC(C)C(=O)N(C)C)C(=O)OCC1CO1.
What is the InChIKey of acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate?
The InChIKey is QTDNXJONTHOERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6.C14H25NO4.3C2H4O2/c1-7-16(4,8-11(2)14(20)17(5)6)15(21)23-10-13(19)9-22-12(3)18;1-6-14(3,7-10(2)12(16)15(4)5)13(17)19-9-11-8-18-11;3*1-2(3)4/h11,13,19H,7-10H2,1-6H3;10-11H,6-9H2,1-5H3;3*1H3,(H,3,4).
What are the key properties of acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate?
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate has a molecular weight of 782.92 g/mol, XLogP of 2.72, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 158389619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).