bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate

C20H28O10 — CID 20697152

IUPACbis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C/C=C/CC(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C20H28O10/c1-13(2)19(25)29-11-15(21)9-27-17(23)7-5-6-8-18(24)28-10-16(22)12-30-20(26)14(3)4/h5-6,15-16,21-22H,1,3,7-12H2,2,4H3/b6-5+
InChIKeyKLTBTLOCBATUNC-AATRIKPKSA-N
MW428.43 g/mol
LogP0.37
Rot. Bonds14

About bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate

bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate (PubChem CID 20697152) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate.

Molecular Properties

Compound Namebis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
PubChem CID20697152
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Namebis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C/C=C/CC(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C20H28O10/c1-13(2)19(25)29-11-15(21)9-27-17(23)7-5-6-8-18(24)28-10-16(22)12-30-20(26)14(3)4/h5-6,15-16,21-22H,1,3,7-12H2,2,4H3/b6-5+
InChIKeyKLTBTLOCBATUNC-AATRIKPKSA-N
XLogP0.37
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139453971
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;methane;prop-2-enamide
CID 160685557
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431

Frequently Asked Questions

What is the IUPAC name of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate?
The IUPAC name of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate (CID 20697152) is bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate.
What is the SMILES notation for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate?
The canonical SMILES for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate is C=C(C)C(=O)OCC(O)COC(=O)C/C=C/CC(=O)OCC(O)COC(=O)C(=C)C.
What is the InChIKey of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate?
The InChIKey is KLTBTLOCBATUNC-AATRIKPKSA-N. The full InChI is InChI=1S/C20H28O10/c1-13(2)19(25)29-11-15(21)9-27-17(23)7-5-6-8-18(24)28-10-16(22)12-30-20(26)14(3)4/h5-6,15-16,21-22H,1,3,7-12H2,2,4H3/b6-5+.
What are the key properties of bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate?
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate has a molecular weight of 428.43 g/mol, XLogP of 0.37, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate is sourced from PubChem (CID 20697152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).