tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate

C17H29NO6 — CID 88981147

IUPACtert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-13(2)15(20)22-12-10-18-16(21)23-11-8-6-7-9-14(19)24-17(3,4)5/h1,6-12H2,2-5H3,(H,18,21)
InChIKeyMIKWLIRLHQRJGY-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.73
Rot. Bonds10

About tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate

tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate (PubChem CID 88981147) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
PubChem CID88981147
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nametert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-13(2)15(20)22-12-10-18-16(21)23-11-8-6-7-9-14(19)24-17(3,4)5/h1,6-12H2,2-5H3,(H,18,21)
InChIKeyMIKWLIRLHQRJGY-UHFFFAOYSA-N
XLogP2.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 58152920
[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 58107919
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
CID 170127966
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
butyl 2-methylprop-2-enoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl prop-2-enoate
CID 159107941
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 58059959
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate?
The IUPAC name of tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate (CID 88981147) is tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate.
What is the SMILES notation for tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate?
The canonical SMILES for tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate is C=C(C)C(=O)OCCNC(=O)OCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate?
The InChIKey is MIKWLIRLHQRJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-13(2)15(20)22-12-10-18-16(21)23-11-8-6-7-9-14(19)24-17(3,4)5/h1,6-12H2,2-5H3,(H,18,21).
What are the key properties of tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate?
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate has a molecular weight of 343.42 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate is sourced from PubChem (CID 88981147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).