2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate

C17H27NO7 — CID 59645598

IUPAC2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCC
InChIInChI=1S/C17H27NO7/c1-3-9-18-14(19)13-17(22)23-10-7-5-6-8-16(21)25-12-11-24-15(20)4-2/h4H,2-3,5-13H2,1H3,(H,18,19)
InChIKeyMPWOELZOHJDQRP-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.28
Rot. Bonds14

About 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate

2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate (PubChem CID 59645598) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
PubChem CID59645598
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCC
InChIInChI=1S/C17H27NO7/c1-3-9-18-14(19)13-17(22)23-10-7-5-6-8-16(21)25-12-11-24-15(20)4-2/h4H,2-3,5-13H2,1H3,(H,18,19)
InChIKeyMPWOELZOHJDQRP-UHFFFAOYSA-N
XLogP1.28
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
CID 58050817
2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 91006403
2-prop-2-enoyloxyethyl 6-[3-oxo-3-[2-(2-oxobutanoylamino)ethylamino]propanoyl]oxyhexanoate
CID 88932102
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 59260405
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
dodecyl 3-(octanoylamino)propanoate
CID 91714455
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
CID 88854736
hexyl prop-2-enoate
CID 17259

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate (CID 59645598) is 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate is C=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate?
The InChIKey is MPWOELZOHJDQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7/c1-3-9-18-14(19)13-17(22)23-10-7-5-6-8-16(21)25-12-11-24-15(20)4-2/h4H,2-3,5-13H2,1H3,(H,18,19).
What are the key properties of 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate?
2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate has a molecular weight of 357.40 g/mol, XLogP of 1.28, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate is sourced from PubChem (CID 59645598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).