2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate

C16H22O8S2 — CID 155292992

IUPAC2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate
SMILESC=CC(=O)OCCOC(=O)CCSSCCC(=O)OCCOC(=O)C=C
InChIInChI=1S/C16H22O8S2/c1-3-13(17)21-7-9-23-15(19)5-11-25-26-12-6-16(20)24-10-8-22-14(18)4-2/h3-4H,1-2,5-12H2
InChIKeyNOLYEQRURCHHQG-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.69
Rot. Bonds15

About 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate

2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate (PubChem CID 155292992) has the molecular formula C16H22O8S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate
PubChem CID155292992
Molecular FormulaC16H22O8S2
Molecular Weight406.48 g/mol
Exact Mass406.08
IUPAC Name2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate
SMILESC=CC(=O)OCCOC(=O)CCSSCCC(=O)OCCOC(=O)C=C
InChIInChI=1S/C16H22O8S2/c1-3-13(17)21-7-9-23-15(19)5-11-25-26-12-6-16(20)24-10-8-22-14(18)4-2/h3-4H,1-2,5-12H2
InChIKeyNOLYEQRURCHHQG-UHFFFAOYSA-N
XLogP1.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate (CID 155292992) is 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate is C=CC(=O)OCCOC(=O)CCSSCCC(=O)OCCOC(=O)C=C.
What is the InChIKey of 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate?
The InChIKey is NOLYEQRURCHHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8S2/c1-3-13(17)21-7-9-23-15(19)5-11-25-26-12-6-16(20)24-10-8-22-14(18)4-2/h3-4H,1-2,5-12H2.
What are the key properties of 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate?
2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate has a molecular weight of 406.48 g/mol, XLogP of 1.69, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 3-[[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]disulfanyl]propanoate is sourced from PubChem (CID 155292992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).