2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

C31H44O10 — CID 10076868

IUPAC2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCC(=O)C(CCCC(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C31H44O10/c1-14(2)38-28-24(34)22(25(35)29(28)39-15(3)4)20(18(9)32)12-11-13-21(19(10)33)23-26(36)30(40-16(5)6)31(27(23)37)41-17(7)8/h14-17,20-23H,11-13H2,1-10H3
InChIKeyXVAIWUQMMJUENA-UHFFFAOYSA-N
MW576.68 g/mol
LogP4.23
Rot. Bonds16

About 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (PubChem CID 10076868) has the molecular formula C31H44O10 and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
PubChem CID10076868
Molecular FormulaC31H44O10
Molecular Weight576.68 g/mol
Exact Mass576.29
IUPAC Name2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCC(=O)C(CCCC(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C31H44O10/c1-14(2)38-28-24(34)22(25(35)29(28)39-15(3)4)20(18(9)32)12-11-13-21(19(10)33)23-26(36)30(40-16(5)6)31(27(23)37)41-17(7)8/h14-17,20-23H,11-13H2,1-10H3
InChIKeyXVAIWUQMMJUENA-UHFFFAOYSA-N
XLogP4.23
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (CID 10076868) is 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is CC(=O)C(CCCC(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O.
What is the InChIKey of 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The InChIKey is XVAIWUQMMJUENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O10/c1-14(2)38-28-24(34)22(25(35)29(28)39-15(3)4)20(18(9)32)12-11-13-21(19(10)33)23-26(36)30(40-16(5)6)31(27(23)37)41-17(7)8/h14-17,20-23H,11-13H2,1-10H3.
What are the key properties of 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione has a molecular weight of 576.68 g/mol, XLogP of 4.23, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]-2,8-dioxononan-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10076868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).