1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate

C19H28O10 — CID 170691807

IUPAC1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
SMILESC=C(C)C(=O)OCCC(O)COC(=O)CCC(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C19H28O10/c1-12(2)18(24)26-8-7-14(20)9-27-16(22)5-6-17(23)28-10-15(21)11-29-19(25)13(3)4/h14-15,20-21H,1,3,5-11H2,2,4H3
InChIKeySFVLAXHSKMCLTJ-UHFFFAOYSA-N
MW416.42 g/mol
LogP0.20
Rot. Bonds14

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

1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate (PubChem CID 170691807) has the molecular formula C19H28O10 and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
PubChem CID170691807
Molecular FormulaC19H28O10
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
SMILESC=C(C)C(=O)OCCC(O)COC(=O)CCC(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C19H28O10/c1-12(2)18(24)26-8-7-14(20)9-27-16(22)5-6-17(23)28-10-15(21)11-29-19(25)13(3)4/h14-15,20-21H,1,3,5-11H2,2,4H3
InChIKeySFVLAXHSKMCLTJ-UHFFFAOYSA-N
XLogP0.20
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[2-hydroxy-3-[3-(2-methylaziridin-1-yl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58210218
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate
CID 10896068
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 122376471

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The IUPAC name of 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate (CID 170691807) is 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The canonical SMILES for 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate is C=C(C)C(=O)OCCC(O)COC(=O)CCC(=O)OCC(O)COC(=O)C(=C)C.
What is the InChIKey of 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The InChIKey is SFVLAXHSKMCLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O10/c1-12(2)18(24)26-8-7-14(20)9-27-16(22)5-6-17(23)28-10-15(21)11-29-19(25)13(3)4/h14-15,20-21H,1,3,5-11H2,2,4H3.
What are the key properties of 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate has a molecular weight of 416.42 g/mol, XLogP of 0.20, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate is sourced from PubChem (CID 170691807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).