bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate

C23H28O9 — CID 141450792

IUPACbis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate
SMILESC=CC(=O)OC(CC)OC(=O)c1cccc(CC(C)O)c1C(=O)OC(CC)OC(=O)C=C
InChIInChI=1S/C23H28O9/c1-6-17(25)29-19(8-3)31-22(27)16-12-10-11-15(13-14(5)24)21(16)23(28)32-20(9-4)30-18(26)7-2/h6-7,10-12,14,19-20,24H,1-2,8-9,13H2,3-5H3
InChIKeyVTFPBNAYEIXYSO-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.85
Rot. Bonds12

About bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate

bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate (PubChem CID 141450792) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate
PubChem CID141450792
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Namebis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate
SMILESC=CC(=O)OC(CC)OC(=O)c1cccc(CC(C)O)c1C(=O)OC(CC)OC(=O)C=C
InChIInChI=1S/C23H28O9/c1-6-17(25)29-19(8-3)31-22(27)16-12-10-11-15(13-14(5)24)21(16)23(28)32-20(9-4)30-18(26)7-2/h6-7,10-12,14,19-20,24H,1-2,8-9,13H2,3-5H3
InChIKeyVTFPBNAYEIXYSO-UHFFFAOYSA-N
XLogP2.85
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-hydroxypropyl)phenyl] prop-2-eneperoxoate
CID 154173395
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
CID 18506015
(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658
1-[2,3-bis(methylcarbamoyl)phenyl]ethyl prop-2-enoate
CID 18934405
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
1-prop-2-enoyloxypropyl but-2-enoate
CID 141048851
bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate
CID 175289007
[4-[2,3-bis(ethenyl)phenyl]-1-prop-2-enoyloxybutyl] prop-2-enoate
CID 139922774
2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
CID 162921751
2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
CID 23001978
bis(3-ethylphenyl)methyl prop-2-enoate
CID 134554193

Frequently Asked Questions

What is the IUPAC name of bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate?
The IUPAC name of bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate (CID 141450792) is bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate?
The canonical SMILES for bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate is C=CC(=O)OC(CC)OC(=O)c1cccc(CC(C)O)c1C(=O)OC(CC)OC(=O)C=C.
What is the InChIKey of bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate?
The InChIKey is VTFPBNAYEIXYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O9/c1-6-17(25)29-19(8-3)31-22(27)16-12-10-11-15(13-14(5)24)21(16)23(28)32-20(9-4)30-18(26)7-2/h6-7,10-12,14,19-20,24H,1-2,8-9,13H2,3-5H3.
What are the key properties of bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate?
bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate has a molecular weight of 448.47 g/mol, XLogP of 2.85, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-prop-2-enoyloxypropyl) 3-(2-hydroxypropyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 141450792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).