ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol

C27H59NO7 — CID 143506852

IUPACethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol
SMILESCC.CC.CC(=O)CCOC(C)(C)CCOC(C)(C)CNC(=O)CCO.CC(C)CCOCCO
InChIInChI=1S/C16H31NO5.C7H16O2.2C2H6/c1-13(19)7-10-21-15(2,3)8-11-22-16(4,5)12-17-14(20)6-9-18;1-7(2)3-5-9-6-4-8;2*1-2/h18H,6-12H2,1-5H3,(H,17,20);7-8H,3-6H2,1-2H3;2*1-2H3
InChIKeyJBJBYYIQQRQVNB-UHFFFAOYSA-N
MW509.77 g/mol
LogP4.54
Rot. Bonds17

About ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol

ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol (PubChem CID 143506852) has the molecular formula C27H59NO7 and a molecular weight of 509.77 g/mol. Its IUPAC name is ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol.

Molecular Properties

Compound Nameethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol
PubChem CID143506852
Molecular FormulaC27H59NO7
Molecular Weight509.77 g/mol
Exact Mass509.43
IUPAC Nameethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol
SMILESCC.CC.CC(=O)CCOC(C)(C)CCOC(C)(C)CNC(=O)CCO.CC(C)CCOCCO
InChIInChI=1S/C16H31NO5.C7H16O2.2C2H6/c1-13(19)7-10-21-15(2,3)8-11-22-16(4,5)12-17-14(20)6-9-18;1-7(2)3-5-9-6-4-8;2*1-2/h18H,6-12H2,1-5H3,(H,17,20);7-8H,3-6H2,1-2H3;2*1-2H3
InChIKeyJBJBYYIQQRQVNB-UHFFFAOYSA-N
XLogP4.54
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.77
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol with MolForge

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Related Compounds

S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate
CID 166977674
N-[2-methyl-2-(3-methylbutoxy)propyl]-3-[[3-[[2-methyl-2-(3-methylbutoxy)propyl]amino]-3-oxopropyl]disulfanyl]propanamide
CID 146510269
3-(2-aminoethoxy)-3-methylbutan-1-ol;ethane;5-methylhexan-2-one
CID 156868850
4-[3-methyl-3-[2-[2-methyl-4-(methylamino)butan-2-yl]oxyethoxy]butoxy]butan-2-one
CID 88565171
2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide
CID 155219981
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
CID 176958655
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
N-[2-(2-hydroxyethoxy)ethyl]-3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 88581795
2-methanidyl-2-methylpropane;2-(3-methylbutoxy)ethanol;yttrium
CID 166008404

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol?
The IUPAC name of ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol (CID 143506852) is ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol.
What is the SMILES notation for ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol?
The canonical SMILES for ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol is CC.CC.CC(=O)CCOC(C)(C)CCOC(C)(C)CNC(=O)CCO.CC(C)CCOCCO.
What is the InChIKey of ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol?
The InChIKey is JBJBYYIQQRQVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5.C7H16O2.2C2H6/c1-13(19)7-10-21-15(2,3)8-11-22-16(4,5)12-17-14(20)6-9-18;1-7(2)3-5-9-6-4-8;2*1-2/h18H,6-12H2,1-5H3,(H,17,20);7-8H,3-6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol?
ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol has a molecular weight of 509.77 g/mol, XLogP of 4.54, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-N-[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]propanamide;2-(3-methylbutoxy)ethanol is sourced from PubChem (CID 143506852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).