tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane

C27H56N2O6 — CID 160954108

IUPACtert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane
SMILESC.C=CC(=O)OC(C)(C)C.C=COCCCN.CCC(CC(C)C(=O)OC(C)(C)C)OCCCN
InChIInChI=1S/C14H29NO3.C7H12O2.C5H11NO.CH4/c1-6-12(17-9-7-8-15)10-11(2)13(16)18-14(3,4)5;1-5-6(8)9-7(2,3)4;1-2-7-5-3-4-6;/h11-12H,6-10,15H2,1-5H3;5H,1H2,2-4H3;2H,1,3-6H2;1H4
InChIKeySWDPJCGDGUTSFX-UHFFFAOYSA-N
MW504.75 g/mol
LogP5.14
Rot. Bonds13

About tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane

tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane (PubChem CID 160954108) has the molecular formula C27H56N2O6 and a molecular weight of 504.75 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane
PubChem CID160954108
Molecular FormulaC27H56N2O6
Molecular Weight504.75 g/mol
Exact Mass504.41
IUPAC Nametert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane
SMILESC.C=CC(=O)OC(C)(C)C.C=COCCCN.CCC(CC(C)C(=O)OC(C)(C)C)OCCCN
InChIInChI=1S/C14H29NO3.C7H12O2.C5H11NO.CH4/c1-6-12(17-9-7-8-15)10-11(2)13(16)18-14(3,4)5;1-5-6(8)9-7(2,3)4;1-2-7-5-3-4-6;/h11-12H,6-10,15H2,1-5H3;5H,1H2,2-4H3;2H,1,3-6H2;1H4
InChIKeySWDPJCGDGUTSFX-UHFFFAOYSA-N
XLogP5.14
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid
CID 159933078
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
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
CID 174833427
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane?
The IUPAC name of tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane (CID 160954108) is tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane.
What is the SMILES notation for tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane?
The canonical SMILES for tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane is C.C=CC(=O)OC(C)(C)C.C=COCCCN.CCC(CC(C)C(=O)OC(C)(C)C)OCCCN.
What is the InChIKey of tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane?
The InChIKey is SWDPJCGDGUTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3.C7H12O2.C5H11NO.CH4/c1-6-12(17-9-7-8-15)10-11(2)13(16)18-14(3,4)5;1-5-6(8)9-7(2,3)4;1-2-7-5-3-4-6;/h11-12H,6-10,15H2,1-5H3;5H,1H2,2-4H3;2H,1,3-6H2;1H4.
What are the key properties of tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane?
tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane has a molecular weight of 504.75 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane is sourced from PubChem (CID 160954108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).