4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid

C42H76O8P2 — CID 155760375

IUPAC4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid
SMILESCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1cc(C(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C42H76O8P2/c1-9-17-25-51(26-18-10-2,27-19-11-3,28-20-12-4)49-41(47)37-34-38(36(40(45)46)33-35(37)39(43)44)42(48)50-52(29-21-13-5,30-22-14-6,31-23-15-7)32-24-16-8/h33-34H,9-32H2,1-8H3,(H,43,44)(H,45,46)
InChIKeyWVXXWOAQDCHHLA-UHFFFAOYSA-N
MW771.01 g/mol
LogP12.73
Rot. Bonds30

About 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid

4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid (PubChem CID 155760375) has the molecular formula C42H76O8P2 and a molecular weight of 771.01 g/mol. Its IUPAC name is 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid
PubChem CID155760375
Molecular FormulaC42H76O8P2
Molecular Weight771.01 g/mol
Exact Mass770.50
IUPAC Name4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid
SMILESCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1cc(C(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C42H76O8P2/c1-9-17-25-51(26-18-10-2,27-19-11-3,28-20-12-4)49-41(47)37-34-38(36(40(45)46)33-35(37)39(43)44)42(48)50-52(29-21-13-5,30-22-14-6,31-23-15-7)32-24-16-8/h33-34H,9-32H2,1-8H3,(H,43,44)(H,45,46)
InChIKeyWVXXWOAQDCHHLA-UHFFFAOYSA-N
XLogP12.73
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid (CID 155760375) is 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid is CCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1cc(C(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid?
The InChIKey is WVXXWOAQDCHHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O8P2/c1-9-17-25-51(26-18-10-2,27-19-11-3,28-20-12-4)49-41(47)37-34-38(36(40(45)46)33-35(37)39(43)44)42(48)50-52(29-21-13-5,30-22-14-6,31-23-15-7)32-24-16-8/h33-34H,9-32H2,1-8H3,(H,43,44)(H,45,46).
What are the key properties of 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid?
4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid has a molecular weight of 771.01 g/mol, XLogP of 12.73, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 155760375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).