2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate

C17H20O6 — CID 23517831

IUPAC2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
SMILESC=CC(=O)OCCOC(=O)c1ccccc1C(=O)OC(C)CC
InChIInChI=1S/C17H20O6/c1-4-12(3)23-17(20)14-9-7-6-8-13(14)16(19)22-11-10-21-15(18)5-2/h5-9,12H,2,4,10-11H2,1,3H3
InChIKeyHOUNDEQIXGCLHL-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.53
Rot. Bonds8

About 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate

2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate (PubChem CID 23517831) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
PubChem CID23517831
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
SMILESC=CC(=O)OCCOC(=O)c1ccccc1C(=O)OC(C)CC
InChIInChI=1S/C17H20O6/c1-4-12(3)23-17(20)14-9-7-6-8-13(14)16(19)22-11-10-21-15(18)5-2/h5-9,12H,2,4,10-11H2,1,3H3
InChIKeyHOUNDEQIXGCLHL-UHFFFAOYSA-N
XLogP2.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
bis(1-ethenoxypropan-2-yl) benzene-1,2-dicarboxylate
CID 69119506
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
CID 67546504
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406

Frequently Asked Questions

What is the IUPAC name of 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate (CID 23517831) is 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate is C=CC(=O)OCCOC(=O)c1ccccc1C(=O)OC(C)CC.
What is the InChIKey of 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The InChIKey is HOUNDEQIXGCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-4-12(3)23-17(20)14-9-7-6-8-13(14)16(19)22-11-10-21-15(18)5-2/h5-9,12H,2,4,10-11H2,1,3H3.
What are the key properties of 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 23517831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).