1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate

C17H20O6 — CID 87264086

IUPAC1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(=O)c1ccccc1C(=O)OCC(O)CCC
InChIInChI=1S/C17H20O6/c1-4-7-12(18)10-22-16(20)13-8-5-6-9-14(13)17(21)23-15(19)11(2)3/h5-6,8-9,12,18H,2,4,7,10H2,1,3H3
InChIKeyVMTSBWHXRQJGIB-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.26
Rot. Bonds7

About 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate

1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate (PubChem CID 87264086) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
PubChem CID87264086
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(=O)c1ccccc1C(=O)OCC(O)CCC
InChIInChI=1S/C17H20O6/c1-4-7-12(18)10-22-16(20)13-8-5-6-9-14(13)17(21)23-15(19)11(2)3/h5-6,8-9,12,18H,2,4,7,10H2,1,3H3
InChIKeyVMTSBWHXRQJGIB-UHFFFAOYSA-N
XLogP2.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 174428946
1-O-(2-hydroxyethyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 57249723
2-hydroxyhexyl 2-benzoylbenzoate
CID 155068883
1-O-(2-ethylpentyl) 2-O-(1-phenylethenyl) benzene-1,2-dicarboxylate
CID 175623983
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene
CID 162197928
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
CID 175147784
2-methylprop-2-enoyl 2-hydroxypentanoate
CID 175550254
2-(2-methylpentoxycarbonyl)benzoate
CID 154202187
[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate
CID 91122512
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate (CID 87264086) is 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate is C=C(C)C(=O)OC(=O)c1ccccc1C(=O)OCC(O)CCC.
What is the InChIKey of 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate?
The InChIKey is VMTSBWHXRQJGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-4-7-12(18)10-22-16(20)13-8-5-6-9-14(13)17(21)23-15(19)11(2)3/h5-6,8-9,12,18H,2,4,7,10H2,1,3H3.
What are the key properties of 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate?
1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 87264086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).