ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate

C26H47NO6 — CID 142486312

IUPACethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate
SMILESCC.CC.CCCC(C)(C)C(O)C(=O)NCCCOC(=O)CCC(C)c1ccc(O)cc1O
InChIInChI=1S/C22H35NO6.2C2H6/c1-5-11-22(3,4)20(27)21(28)23-12-6-13-29-19(26)10-7-15(2)17-9-8-16(24)14-18(17)25;2*1-2/h8-9,14-15,20,24-25,27H,5-7,10-13H2,1-4H3,(H,23,28);2*1-2H3
InChIKeyRWUMTVCJRIRANI-UHFFFAOYSA-N
MW469.66 g/mol
LogP5.27
Rot. Bonds12

About ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate

ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate (PubChem CID 142486312) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate.

Molecular Properties

Compound Nameethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate
PubChem CID142486312
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Nameethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate
SMILESCC.CC.CCCC(C)(C)C(O)C(=O)NCCCOC(=O)CCC(C)c1ccc(O)cc1O
InChIInChI=1S/C22H35NO6.2C2H6/c1-5-11-22(3,4)20(27)21(28)23-12-6-13-29-19(26)10-7-15(2)17-9-8-16(24)14-18(17)25;2*1-2/h8-9,14-15,20,24-25,27H,5-7,10-13H2,1-4H3,(H,23,28);2*1-2H3
InChIKeyRWUMTVCJRIRANI-UHFFFAOYSA-N
XLogP5.27
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetate
CID 137352856
ethyl (2R)-2-[4-(2,4-dihydroxyphenyl)pentanoylamino]propanoate
CID 137352793
2,3,4,5-tetrahydroxypentyl 4-(2,4-dihydroxyphenyl)pentanoate
CID 146523999
2-[4-(2,4-dihydroxyphenyl)pentanoylamino]acetic acid
CID 137352305
1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethanone;4-pentan-2-ylbenzene-1,3-diol
CID 143777978
[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate
CID 70463023
ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate
CID 72705977
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492445
N-butyl-2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanamide
CID 72704836
3-[[2-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]propylamino]-2-oxoacetyl]amino]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 21318532
tetradecyl 3-[4-hydroxy-3-(2-methylpentan-2-yl)phenyl]propanoate
CID 174774629

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate?
The IUPAC name of ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate (CID 142486312) is ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate.
What is the SMILES notation for ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate?
The canonical SMILES for ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate is CC.CC.CCCC(C)(C)C(O)C(=O)NCCCOC(=O)CCC(C)c1ccc(O)cc1O.
What is the InChIKey of ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate?
The InChIKey is RWUMTVCJRIRANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6.2C2H6/c1-5-11-22(3,4)20(27)21(28)23-12-6-13-29-19(26)10-7-15(2)17-9-8-16(24)14-18(17)25;2*1-2/h8-9,14-15,20,24-25,27H,5-7,10-13H2,1-4H3,(H,23,28);2*1-2H3.
What are the key properties of ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate?
ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate has a molecular weight of 469.66 g/mol, XLogP of 5.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2-hydroxy-3,3-dimethylhexanoyl)amino]propyl 4-(2,4-dihydroxyphenyl)pentanoate is sourced from PubChem (CID 142486312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).