1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate

C16H18O7 — CID 174428946

IUPAC1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(=O)c1ccccc1C(=O)OCC(O)CCO
InChIInChI=1S/C16H18O7/c1-10(2)14(19)23-16(21)13-6-4-3-5-12(13)15(20)22-9-11(18)7-8-17/h3-6,11,17-18H,1,7-9H2,2H3
InChIKeyUGZCKRUOGUNEAC-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.85
Rot. Bonds7

About 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate

1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate (PubChem CID 174428946) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
PubChem CID174428946
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(=O)c1ccccc1C(=O)OCC(O)CCO
InChIInChI=1S/C16H18O7/c1-10(2)14(19)23-16(21)13-6-4-3-5-12(13)15(20)22-9-11(18)7-8-17/h3-6,11,17-18H,1,7-9H2,2H3
InChIKeyUGZCKRUOGUNEAC-UHFFFAOYSA-N
XLogP0.85
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 87264086
1-O-(2-hydroxyethyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 57249723
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene
CID 162197928
[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
acetyl 2-hydroxybenzoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 158691957
CID 6380648
CID 6380648
[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate
CID 91122512
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate
CID 139753274
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
CID 175147784

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate (CID 174428946) is 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate is C=C(C)C(=O)OC(=O)c1ccccc1C(=O)OCC(O)CCO.
What is the InChIKey of 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate?
The InChIKey is UGZCKRUOGUNEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-10(2)14(19)23-16(21)13-6-4-3-5-12(13)15(20)22-9-11(18)7-8-17/h3-6,11,17-18H,1,7-9H2,2H3.
What are the key properties of 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate?
1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate has a molecular weight of 322.31 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 174428946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).