1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate

C17H20O7 — CID 151164300

IUPAC1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OCCCO
InChIInChI=1S/C17H20O7/c1-12(2)15(19)23-10-11-24-17(21)14-7-4-3-6-13(14)16(20)22-9-5-8-18/h3-4,6-7,18H,1,5,8-11H2,2H3
InChIKeyNAXSILFIAVVFRM-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.50
Rot. Bonds9

About 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate

1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate (PubChem CID 151164300) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
PubChem CID151164300
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OCCCO
InChIInChI=1S/C17H20O7/c1-12(2)15(19)23-10-11-24-17(21)14-7-4-3-6-13(14)16(20)22-9-5-8-18/h3-4,6-7,18H,1,5,8-11H2,2H3
InChIKeyNAXSILFIAVVFRM-UHFFFAOYSA-N
XLogP1.50
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333815
1-O-(2-hydroxyethyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 57249723
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333772
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 158146899
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
3-hydroxypropyl 2-methylprop-2-enoate;3-methylideneoxiran-2-one
CID 174654040
acetyl 2-hydroxybenzoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 158691957
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate (CID 151164300) is 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate is C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)OCCCO.
What is the InChIKey of 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?
The InChIKey is NAXSILFIAVVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-12(2)15(19)23-10-11-24-17(21)14-7-4-3-6-13(14)16(20)22-9-5-8-18/h3-4,6-7,18H,1,5,8-11H2,2H3.
What are the key properties of 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate?
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate has a molecular weight of 336.34 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 151164300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).