1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate

C17H18O5 — CID 89020444

IUPAC1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate
SMILESC=CCOC(=O)c1ccccc1C(=O)OCCOC(=C)C=C
InChIInChI=1S/C17H18O5/c1-4-10-21-16(18)14-8-6-7-9-15(14)17(19)22-12-11-20-13(3)5-2/h4-9H,1-3,10-12H2
InChIKeyMOSIYMQTHTUZCL-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.90
Rot. Bonds9

About 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate

1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate (PubChem CID 89020444) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate
PubChem CID89020444
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate
SMILESC=CCOC(=O)c1ccccc1C(=O)OCCOC(=C)C=C
InChIInChI=1S/C17H18O5/c1-4-10-21-16(18)14-8-6-7-9-15(14)17(19)22-12-11-20-13(3)5-2/h4-9H,1-3,10-12H2
InChIKeyMOSIYMQTHTUZCL-UHFFFAOYSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate
CID 12031226
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
CID 174812366
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
sodium 2-prop-2-enoxycarbonylphenolate
CID 66916174
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
prop-2-enyl 2-carboxyoxybenzoate
CID 68885826
2-[2-(2-prop-2-enylbenzoyl)oxyethoxy]ethyl 2-prop-2-enylbenzoate
CID 19842449
prop-2-enyl 2-sulfooxybenzoate
CID 175173068

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate (CID 89020444) is 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate is C=CCOC(=O)c1ccccc1C(=O)OCCOC(=C)C=C.
What is the InChIKey of 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate?
The InChIKey is MOSIYMQTHTUZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-4-10-21-16(18)14-8-6-7-9-15(14)17(19)22-12-11-20-13(3)5-2/h4-9H,1-3,10-12H2.
What are the key properties of 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate?
1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 89020444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).