acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide

C72H110N4O17 — CID 161298114

IUPACacetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide
SMILESCC(=O)OC(C)=O.CC(=O)OC(CCOCc1ccccc1)C(C)(C)C(=O)N(C)C.CC(=O)O[C@H](CCOCc1ccccc1)C(C)(C)C(=O)N(C)C.CN(C)C(=O)C(C)(C)C(O)CCOCc1ccccc1.CN(C)C(=O)C(C)(C)[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/2C18H27NO4.2C16H25NO3.C4H6O3/c2*1-14(20)23-16(18(2,3)17(21)19(4)5)11-12-22-13-15-9-7-6-8-10-15;2*1-16(2,15(19)17(3)4)14(18)10-11-20-12-13-8-6-5-7-9-13;1-3(5)7-4(2)6/h2*6-10,16H,11-13H2,1-5H3;2*5-9,14,18H,10-12H2,1-4H3;1-2H3/t16-;;14-;;/m1.0../s1
InChIKeyVHGAZOGJLXQENO-AOHXGYIDSA-N
MW1303.68 g/mol
LogP9.51
Rot. Bonds30

About acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide

acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide (PubChem CID 161298114) has the molecular formula C72H110N4O17 and a molecular weight of 1303.68 g/mol. Its IUPAC name is acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide.

Molecular Properties

Compound Nameacetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide
PubChem CID161298114
Molecular FormulaC72H110N4O17
Molecular Weight1303.68 g/mol
Exact Mass1302.79
IUPAC Nameacetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide
SMILESCC(=O)OC(C)=O.CC(=O)OC(CCOCc1ccccc1)C(C)(C)C(=O)N(C)C.CC(=O)O[C@H](CCOCc1ccccc1)C(C)(C)C(=O)N(C)C.CN(C)C(=O)C(C)(C)C(O)CCOCc1ccccc1.CN(C)C(=O)C(C)(C)[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/2C18H27NO4.2C16H25NO3.C4H6O3/c2*1-14(20)23-16(18(2,3)17(21)19(4)5)11-12-22-13-15-9-7-6-8-10-15;2*1-16(2,15(19)17(3)4)14(18)10-11-20-12-13-8-6-5-7-9-13;1-3(5)7-4(2)6/h2*6-10,16H,11-13H2,1-5H3;2*5-9,14,18H,10-12H2,1-4H3;1-2H3/t16-;;14-;;/m1.0../s1
InChIKeyVHGAZOGJLXQENO-AOHXGYIDSA-N
XLogP9.51
TPSA254.59 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.68
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide with MolForge

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Related Compounds

[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate
CID 59757620
3-hydroxy-2,2-dimethyl-5-phenylmethoxypentanamide
CID 142666314
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
[2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate
CID 155001224
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
6-methyl-1-phenylmethoxyhept-6-en-3-ol
CID 131052631
acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
phenylmethoxycarbonyl acetate
CID 88811715

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide?
The IUPAC name of acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide (CID 161298114) is acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide.
What is the SMILES notation for acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide?
The canonical SMILES for acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide is CC(=O)OC(C)=O.CC(=O)OC(CCOCc1ccccc1)C(C)(C)C(=O)N(C)C.CC(=O)O[C@H](CCOCc1ccccc1)C(C)(C)C(=O)N(C)C.CN(C)C(=O)C(C)(C)C(O)CCOCc1ccccc1.CN(C)C(=O)C(C)(C)[C@@H](O)CCOCc1ccccc1.
What is the InChIKey of acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide?
The InChIKey is VHGAZOGJLXQENO-AOHXGYIDSA-N. The full InChI is InChI=1S/2C18H27NO4.2C16H25NO3.C4H6O3/c2*1-14(20)23-16(18(2,3)17(21)19(4)5)11-12-22-13-15-9-7-6-8-10-15;2*1-16(2,15(19)17(3)4)14(18)10-11-20-12-13-8-6-5-7-9-13;1-3(5)7-4(2)6/h2*6-10,16H,11-13H2,1-5H3;2*5-9,14,18H,10-12H2,1-4H3;1-2H3/t16-;;14-;;/m1.0../s1.
What are the key properties of acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide?
acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide has a molecular weight of 1303.68 g/mol, XLogP of 9.51, 30 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;[1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate;3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide;(3S)-3-hydroxy-N,N,2,2-tetramethyl-5-phenylmethoxypentanamide is sourced from PubChem (CID 161298114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).