bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate

C24H34O6 — CID 90672021

IUPACbis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate
SMILESCC1(COC(=O)CCCCCCCCC(=O)OCC2(C)CC=CC2=O)CC=CC1=O
InChIInChI=1S/C24H34O6/c1-23(15-9-11-19(23)25)17-29-21(27)13-7-5-3-4-6-8-14-22(28)30-18-24(2)16-10-12-20(24)26/h9-12H,3-8,13-18H2,1-2H3
InChIKeyCEGGNXCHPLNMOW-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.26
Rot. Bonds13

About bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate

bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate (PubChem CID 90672021) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate.

Molecular Properties

Compound Namebis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate
PubChem CID90672021
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Namebis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate
SMILESCC1(COC(=O)CCCCCCCCC(=O)OCC2(C)CC=CC2=O)CC=CC1=O
InChIInChI=1S/C24H34O6/c1-23(15-9-11-19(23)25)17-29-21(27)13-7-5-3-4-6-8-14-22(28)30-18-24(2)16-10-12-20(24)26/h9-12H,3-8,13-18H2,1-2H3
InChIKeyCEGGNXCHPLNMOW-UHFFFAOYSA-N
XLogP4.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate?
The IUPAC name of bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate (CID 90672021) is bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate.
What is the SMILES notation for bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate?
The canonical SMILES for bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate is CC1(COC(=O)CCCCCCCCC(=O)OCC2(C)CC=CC2=O)CC=CC1=O.
What is the InChIKey of bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate?
The InChIKey is CEGGNXCHPLNMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-23(15-9-11-19(23)25)17-29-21(27)13-7-5-3-4-6-8-14-22(28)30-18-24(2)16-10-12-20(24)26/h9-12H,3-8,13-18H2,1-2H3.
What are the key properties of bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate?
bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate has a molecular weight of 418.53 g/mol, XLogP of 4.26, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1-methyl-2-oxocyclopent-3-en-1-yl)methyl] decanedioate is sourced from PubChem (CID 90672021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).