1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione

C46H76O4 — CID 175832521

IUPAC1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione
SMILESCCCCCCCCC1=C(CCCCCCCC)C(C(=O)C=CC(=O)C2OC=CC(CCCCCCCC)=C2CCCCCCCC)OC=C1
InChIInChI=1S/C46H76O4/c1-5-9-13-17-21-25-29-39-35-37-49-45(41(39)31-27-23-19-15-11-7-3)43(47)33-34-44(48)46-42(32-28-24-20-16-12-8-4)40(36-38-50-46)30-26-22-18-14-10-6-2/h33-38,45-46H,5-32H2,1-4H3
InChIKeyYPPHELBSOIMFCG-UHFFFAOYSA-N
MW693.11 g/mol
LogP14.10
Rot. Bonds32

About 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione

1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione (PubChem CID 175832521) has the molecular formula C46H76O4 and a molecular weight of 693.11 g/mol. Its IUPAC name is 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione
PubChem CID175832521
Molecular FormulaC46H76O4
Molecular Weight693.11 g/mol
Exact Mass692.57
IUPAC Name1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione
SMILESCCCCCCCCC1=C(CCCCCCCC)C(C(=O)C=CC(=O)C2OC=CC(CCCCCCCC)=C2CCCCCCCC)OC=C1
InChIInChI=1S/C46H76O4/c1-5-9-13-17-21-25-29-39-35-37-49-45(41(39)31-27-23-19-15-11-7-3)43(47)33-34-44(48)46-42(32-28-24-20-16-12-8-4)40(36-38-50-46)30-26-22-18-14-10-6-2/h33-38,45-46H,5-32H2,1-4H3
InChIKeyYPPHELBSOIMFCG-UHFFFAOYSA-N
XLogP14.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione?
The IUPAC name of 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione (CID 175832521) is 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione.
What is the SMILES notation for 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione?
The canonical SMILES for 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione is CCCCCCCCC1=C(CCCCCCCC)C(C(=O)C=CC(=O)C2OC=CC(CCCCCCCC)=C2CCCCCCCC)OC=C1.
What is the InChIKey of 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione?
The InChIKey is YPPHELBSOIMFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76O4/c1-5-9-13-17-21-25-29-39-35-37-49-45(41(39)31-27-23-19-15-11-7-3)43(47)33-34-44(48)46-42(32-28-24-20-16-12-8-4)40(36-38-50-46)30-26-22-18-14-10-6-2/h33-38,45-46H,5-32H2,1-4H3.
What are the key properties of 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione?
1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione has a molecular weight of 693.11 g/mol, XLogP of 14.10, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,4-dioctyl-2H-pyran-2-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 175832521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).