1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate

C18H27NO8 — CID 159154859

IUPAC1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC(C)COC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C18H27NO8/c1-12(2)16(21)24-9-6-7-15(20)27-14(5)11-26-18(23)19-8-10-25-17(22)13(3)4/h14H,1,3,6-11H2,2,4-5H3,(H,19,23)
InChIKeyKJTKIIUYIRPKAU-UHFFFAOYSA-N
MW385.41 g/mol
LogP1.66
Rot. Bonds12

About 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate

1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 159154859) has the molecular formula C18H27NO8 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID159154859
Molecular FormulaC18H27NO8
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Name1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC(C)COC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C18H27NO8/c1-12(2)16(21)24-9-6-7-15(20)27-14(5)11-26-18(23)19-8-10-25-17(22)13(3)4/h14H,1,3,6-11H2,2,4-5H3,(H,19,23)
InChIKeyKJTKIIUYIRPKAU-UHFFFAOYSA-N
XLogP1.66
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 157064123
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
2-[[2-(2-methylprop-2-enoyloxy)propoxycarbonylamino]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 54028946
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 58059959
2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289545
1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid
CID 122396505

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate (CID 159154859) is 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC(C)COC(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is KJTKIIUYIRPKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO8/c1-12(2)16(21)24-9-6-7-15(20)27-14(5)11-26-18(23)19-8-10-25-17(22)13(3)4/h14H,1,3,6-11H2,2,4-5H3,(H,19,23).
What are the key properties of 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate?
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 385.41 g/mol, XLogP of 1.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 159154859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).