4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C20H30O10 — CID 122376471

IUPAC4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)CCC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C20H30O10/c1-4-17(22)27-10-6-5-9-26-13-16(21)14-30-19(24)8-7-18(23)28-11-12-29-20(25)15(2)3/h4,16,21H,1-2,5-14H2,3H3
InChIKeyGUUXKYWBNDIOGT-UHFFFAOYSA-N
MW430.45 g/mol
LogP0.86
Rot. Bonds17

About 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 122376471) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID122376471
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=CC(=O)OCCCCOCC(O)COC(=O)CCC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C20H30O10/c1-4-17(22)27-10-6-5-9-26-13-16(21)14-30-19(24)8-7-18(23)28-11-12-29-20(25)15(2)3/h4,16,21H,1-2,5-14H2,3H3
InChIKeyGUUXKYWBNDIOGT-UHFFFAOYSA-N
XLogP0.86
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 50.86
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153490947
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159354100
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate
CID 161182870
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 122376471) is 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=CC(=O)OCCCCOCC(O)COC(=O)CCC(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is GUUXKYWBNDIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O10/c1-4-17(22)27-10-6-5-9-26-13-16(21)14-30-19(24)8-7-18(23)28-11-12-29-20(25)15(2)3/h4,16,21H,1-2,5-14H2,3H3.
What are the key properties of 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 430.45 g/mol, XLogP of 0.86, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 122376471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).