2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate

C14H23NO6 — CID 58435878

IUPAC2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
SMILESC=CC(=O)OCCNC(=O)OC(C)COC(=O)C(C)CC
InChIInChI=1S/C14H23NO6/c1-5-10(3)13(17)20-9-11(4)21-14(18)15-7-8-19-12(16)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,15,18)
InChIKeyAUKDYBPNPDVSHS-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.42
Rot. Bonds9

About 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate

2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate (PubChem CID 58435878) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
PubChem CID58435878
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
SMILESC=CC(=O)OCCNC(=O)OC(C)COC(=O)C(C)CC
InChIInChI=1S/C14H23NO6/c1-5-10(3)13(17)20-9-11(4)21-14(18)15-7-8-19-12(16)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,15,18)
InChIKeyAUKDYBPNPDVSHS-UHFFFAOYSA-N
XLogP1.42
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.42
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-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate
CID 153411308
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
CID 123700483
2-(2-methylpropanoylamino)ethyl prop-2-enoate
CID 45120227
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 58252686
2-[[1-(2-methylbutoxy)-3-sulfinooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 58502698
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate?
The IUPAC name of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate (CID 58435878) is 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate.
What is the SMILES notation for 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate?
The canonical SMILES for 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate is C=CC(=O)OCCNC(=O)OC(C)COC(=O)C(C)CC.
What is the InChIKey of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate?
The InChIKey is AUKDYBPNPDVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-5-10(3)13(17)20-9-11(4)21-14(18)15-7-8-19-12(16)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,15,18).
What are the key properties of 2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate?
2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate has a molecular weight of 301.34 g/mol, XLogP of 1.42, 9 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)propyl 2-methylbutanoate is sourced from PubChem (CID 58435878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).