bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate

C24H34O6 — CID 102042816

IUPACbis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate
SMILESC=CCO[C@H](C)C[C@@H](C)OC(=O)c1ccccc1C(=O)O[C@H](C)C[C@@H](C)OCC=C
InChIInChI=1S/C24H34O6/c1-7-13-27-17(3)15-19(5)29-23(25)21-11-9-10-12-22(21)24(26)30-20(6)16-18(4)28-14-8-2/h7-12,17-20H,1-2,13-16H2,3-6H3/t17-,18-,19-,20-/m1/s1
InChIKeyCHLYOVUKIMOWHM-UAFMIMERSA-N
MW418.53 g/mol
LogP4.74
Rot. Bonds14

About bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate

bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate (PubChem CID 102042816) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate
PubChem CID102042816
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Namebis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate
SMILESC=CCO[C@H](C)C[C@@H](C)OC(=O)c1ccccc1C(=O)O[C@H](C)C[C@@H](C)OCC=C
InChIInChI=1S/C24H34O6/c1-7-13-27-17(3)15-19(5)29-23(25)21-11-9-10-12-22(21)24(26)30-20(6)16-18(4)28-14-8-2/h7-12,17-20H,1-2,13-16H2,3-6H3/t17-,18-,19-,20-/m1/s1
InChIKeyCHLYOVUKIMOWHM-UAFMIMERSA-N
XLogP4.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate (CID 102042816) is bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate is C=CCO[C@H](C)C[C@@H](C)OC(=O)c1ccccc1C(=O)O[C@H](C)C[C@@H](C)OCC=C.
What is the InChIKey of bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate?
The InChIKey is CHLYOVUKIMOWHM-UAFMIMERSA-N. The full InChI is InChI=1S/C24H34O6/c1-7-13-27-17(3)15-19(5)29-23(25)21-11-9-10-12-22(21)24(26)30-20(6)16-18(4)28-14-8-2/h7-12,17-20H,1-2,13-16H2,3-6H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate?
bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 4.74, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 102042816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).