tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid

C33H62N2O8 — CID 158578500

IUPACtert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid
SMILESC.C=C(C)C(=O)NCCCOC(CC)CC(C)C(=O)O.C=C(C)C(=O)NCCCOC(CC)CC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4.C14H25NO4.CH4/c1-8-15(12-14(4)17(21)23-18(5,6)7)22-11-9-10-19-16(20)13(2)3;1-5-12(9-11(4)14(17)18)19-8-6-7-15-13(16)10(2)3;/h14-15H,2,8-12H2,1,3-7H3,(H,19,20);11-12H,2,5-9H2,1,3-4H3,(H,15,16)(H,17,18);1H4
InChIKeyHSYOPYXJVCJJKC-UHFFFAOYSA-N
MW614.87 g/mol
LogP5.84
Rot. Bonds20

About tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid

tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid (PubChem CID 158578500) has the molecular formula C33H62N2O8 and a molecular weight of 614.87 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid
PubChem CID158578500
Molecular FormulaC33H62N2O8
Molecular Weight614.87 g/mol
Exact Mass614.45
IUPAC Nametert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid
SMILESC.C=C(C)C(=O)NCCCOC(CC)CC(C)C(=O)O.C=C(C)C(=O)NCCCOC(CC)CC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4.C14H25NO4.CH4/c1-8-15(12-14(4)17(21)23-18(5,6)7)22-11-9-10-19-16(20)13(2)3;1-5-12(9-11(4)14(17)18)19-8-6-7-15-13(16)10(2)3;/h14-15H,2,8-12H2,1,3-7H3,(H,19,20);11-12H,2,5-9H2,1,3-4H3,(H,15,16)(H,17,18);1H4
InChIKeyHSYOPYXJVCJJKC-UHFFFAOYSA-N
XLogP5.84
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5,5-dimethylhexan-3-yloxy)propyl]-2-methylprop-2-enamide
CID 142381966
tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane
CID 160954108
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
tert-butyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-[3-(2-methylprop-2-enoylamino)propoxy]nonanoate
CID 166783620
tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
2-methyl-N-(2-pentoxybutyl)prop-2-enamide
CID 102118149
2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide
CID 170180850
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
tert-butyl (2R)-2-methyl-3-(3-propan-2-yloxypropylamino)propanoate
CID 94133666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid?
The IUPAC name of tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid (CID 158578500) is tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid.
What is the SMILES notation for tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid?
The canonical SMILES for tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid is C.C=C(C)C(=O)NCCCOC(CC)CC(C)C(=O)O.C=C(C)C(=O)NCCCOC(CC)CC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid?
The InChIKey is HSYOPYXJVCJJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4.C14H25NO4.CH4/c1-8-15(12-14(4)17(21)23-18(5,6)7)22-11-9-10-19-16(20)13(2)3;1-5-12(9-11(4)14(17)18)19-8-6-7-15-13(16)10(2)3;/h14-15H,2,8-12H2,1,3-7H3,(H,19,20);11-12H,2,5-9H2,1,3-4H3,(H,15,16)(H,17,18);1H4.
What are the key properties of tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid?
tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid has a molecular weight of 614.87 g/mol, XLogP of 5.84, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid is sourced from PubChem (CID 158578500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).