bis(but-3-enyl) benzene-1,4-dicarboxylate

C16H18O4 — CID 67880179

IUPACbis(but-3-enyl) benzene-1,4-dicarboxylate
SMILESC=CCCOC(=O)c1ccc(C(=O)OCCC=C)cc1
InChIInChI=1S/C16H18O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyTVHCSJSGHDPGEW-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.15
Rot. Bonds8

About bis(but-3-enyl) benzene-1,4-dicarboxylate

bis(but-3-enyl) benzene-1,4-dicarboxylate (PubChem CID 67880179) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is bis(but-3-enyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(but-3-enyl) benzene-1,4-dicarboxylate
PubChem CID67880179
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namebis(but-3-enyl) benzene-1,4-dicarboxylate
SMILESC=CCCOC(=O)c1ccc(C(=O)OCCC=C)cc1
InChIInChI=1S/C16H18O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyTVHCSJSGHDPGEW-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

but-3-enyl 4-methylbenzoate
CID 13040417
pent-4-enyl 4-methylbenzoate
CID 176964104
4-hepta-3,6-dienoxycarbonylbenzoic acid
CID 142394340
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate
CID 165352761
bis(2-aminooxyethyl) benzene-1,4-dicarboxylate
CID 164990085
penta-3,4-dienyl benzoate
CID 11252454
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826

Frequently Asked Questions

What is the IUPAC name of bis(but-3-enyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(but-3-enyl) benzene-1,4-dicarboxylate (CID 67880179) is bis(but-3-enyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(but-3-enyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(but-3-enyl) benzene-1,4-dicarboxylate is C=CCCOC(=O)c1ccc(C(=O)OCCC=C)cc1.
What is the InChIKey of bis(but-3-enyl) benzene-1,4-dicarboxylate?
The InChIKey is TVHCSJSGHDPGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h3-4,7-10H,1-2,5-6,11-12H2.
What are the key properties of bis(but-3-enyl) benzene-1,4-dicarboxylate?
bis(but-3-enyl) benzene-1,4-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 bis(but-3-enyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 67880179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).