2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate

C14H23NO6 — CID 167317155

IUPAC2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
SMILESC=CC(=O)OCCCNC(=O)OCCOC(=O)C(C)CC
InChIInChI=1S/C14H23NO6/c1-4-11(3)13(17)20-9-10-21-14(18)15-7-6-8-19-12(16)5-2/h5,11H,2,4,6-10H2,1,3H3,(H,15,18)
InChIKeyFSYGFWPLKQRRAD-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.42
Rot. Bonds10

About 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate

2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate (PubChem CID 167317155) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
PubChem CID167317155
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
SMILESC=CC(=O)OCCCNC(=O)OCCOC(=O)C(C)CC
InChIInChI=1S/C14H23NO6/c1-4-11(3)13(17)20-9-10-21-14(18)15-7-6-8-19-12(16)5-2/h5,11H,2,4,6-10H2,1,3H3,(H,15,18)
InChIKeyFSYGFWPLKQRRAD-UHFFFAOYSA-N
XLogP1.42
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
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-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
CID 123700483
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
2-(5-prop-2-enoyloxypentan-2-yloxy)ethyl 2-methylbutanoate
CID 58040725
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
CID 58435878
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730

Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate?
The IUPAC name of 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate (CID 167317155) is 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate is C=CC(=O)OCCCNC(=O)OCCOC(=O)C(C)CC.
What is the InChIKey of 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate?
The InChIKey is FSYGFWPLKQRRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-4-11(3)13(17)20-9-10-21-14(18)15-7-6-8-19-12(16)5-2/h5,11H,2,4,6-10H2,1,3H3,(H,15,18).
What are the key properties of 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate?
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate has a molecular weight of 301.34 g/mol, XLogP of 1.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate is sourced from PubChem (CID 167317155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).