2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate

C12H19NO6 — CID 140648691

IUPAC2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
SMILESC=CC(=O)OCCNC(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C12H19NO6/c1-4-10(14)17-6-5-13-12(16)19-8-7-18-11(15)9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,16)
InChIKeyXRIXBXZOOKETCI-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.64
Rot. Bonds8

About 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate

2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate (PubChem CID 140648691) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
PubChem CID140648691
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
SMILESC=CC(=O)OCCNC(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C12H19NO6/c1-4-10(14)17-6-5-13-12(16)19-8-7-18-11(15)9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,16)
InChIKeyXRIXBXZOOKETCI-UHFFFAOYSA-N
XLogP0.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.64
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-methylpropanoylamino)ethyl prop-2-enoate
CID 45120227
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate
CID 88968022
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
CID 123700483
2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 156746841

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate?
The IUPAC name of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate (CID 140648691) is 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate is C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)C.
What is the InChIKey of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate?
The InChIKey is XRIXBXZOOKETCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-10(14)17-6-5-13-12(16)19-8-7-18-11(15)9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,16).
What are the key properties of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate?
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate has a molecular weight of 273.28 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate is sourced from PubChem (CID 140648691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).