1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate

C16H18O4 — CID 12031226

IUPAC1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate
SMILESC=CCCCOC(=O)c1ccccc1C(=O)OCC=C
InChIInChI=1S/C16H18O4/c1-3-5-8-12-20-16(18)14-10-7-6-9-13(14)15(17)19-11-4-2/h3-4,6-7,9-10H,1-2,5,8,11-12H2
InChIKeyDRUCFRUCRRQYHX-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.15
Rot. Bonds8

About 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate

1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate (PubChem CID 12031226) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate
PubChem CID12031226
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate
SMILESC=CCCCOC(=O)c1ccccc1C(=O)OCC=C
InChIInChI=1S/C16H18O4/c1-3-5-8-12-20-16(18)14-10-7-6-9-13(14)15(17)19-11-4-2/h3-4,6-7,9-10H,1-2,5,8,11-12H2
InChIKeyDRUCFRUCRRQYHX-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91719806
1-O-octyl 2-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719826
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate
CID 89020444
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
CID 174812366
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
sodium 2-prop-2-enoxycarbonylphenolate
CID 66916174
ethoxyethane;prop-2-enyl 2-hydroxybenzoate
CID 68931624

Frequently Asked Questions

What is the IUPAC name of 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate (CID 12031226) is 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate is C=CCCCOC(=O)c1ccccc1C(=O)OCC=C.
What is the InChIKey of 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate?
The InChIKey is DRUCFRUCRRQYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-5-8-12-20-16(18)14-10-7-6-9-13(14)15(17)19-11-4-2/h3-4,6-7,9-10H,1-2,5,8,11-12H2.
What are the key properties of 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate?
1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate has a molecular weight of 274.32 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 12031226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).