bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene

C29H38O4 — CID 66794304

IUPACbis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene
SMILESC=CCOC(=O)c1ccccc1C(=O)OCC=C.CC(C)c1cccc(C(C)C)c1C(C)C
InChIInChI=1S/C15H24.C14H14O4/c1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h7-12H,1-6H3;3-8H,1-2,9-10H2
InChIKeyLARZCYAHHAZVSA-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.43
Rot. Bonds9

About bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene

bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene (PubChem CID 66794304) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene.

Molecular Properties

Compound Namebis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene
PubChem CID66794304
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Namebis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene
SMILESC=CCOC(=O)c1ccccc1C(=O)OCC=C.CC(C)c1cccc(C(C)C)c1C(C)C
InChIInChI=1S/C15H24.C14H14O4/c1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h7-12H,1-6H3;3-8H,1-2,9-10H2
InChIKeyLARZCYAHHAZVSA-UHFFFAOYSA-N
XLogP7.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene?
The IUPAC name of bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene (CID 66794304) is bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene.
What is the SMILES notation for bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene?
The canonical SMILES for bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene is C=CCOC(=O)c1ccccc1C(=O)OCC=C.CC(C)c1cccc(C(C)C)c1C(C)C.
What is the InChIKey of bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene?
The InChIKey is LARZCYAHHAZVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C14H14O4/c1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h7-12H,1-6H3;3-8H,1-2,9-10H2.
What are the key properties of bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene?
bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene has a molecular weight of 450.62 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene is sourced from PubChem (CID 66794304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).