2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid

C28H44O8P2 — CID 174738003

IUPAC2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid
SMILESCCCCC(=CP(=O)(O)OC(=O)c1ccccc1C(=O)OP(=O)(O)C=C(CCCC)CCCC)CCCC
InChIInChI=1S/C28H44O8P2/c1-5-9-15-23(16-10-6-2)21-37(31,32)35-27(29)25-19-13-14-20-26(25)28(30)36-38(33,34)22-24(17-11-7-3)18-12-8-4/h13-14,19-22H,5-12,15-18H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyDEWFWGYUTKWIKO-UHFFFAOYSA-N
MW570.60 g/mol
LogP8.90
Rot. Bonds18

About 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid

2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid (PubChem CID 174738003) has the molecular formula C28H44O8P2 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid.

Molecular Properties

Compound Name2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid
PubChem CID174738003
Molecular FormulaC28H44O8P2
Molecular Weight570.60 g/mol
Exact Mass570.25
IUPAC Name2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid
SMILESCCCCC(=CP(=O)(O)OC(=O)c1ccccc1C(=O)OP(=O)(O)C=C(CCCC)CCCC)CCCC
InChIInChI=1S/C28H44O8P2/c1-5-9-15-23(16-10-6-2)21-37(31,32)35-27(29)25-19-13-14-20-26(25)28(30)36-38(33,34)22-24(17-11-7-3)18-12-8-4/h13-14,19-22H,5-12,15-18H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyDEWFWGYUTKWIKO-UHFFFAOYSA-N
XLogP8.90
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
pentanoyloxy(phenyl)phosphinic acid
CID 174749674
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid?
The IUPAC name of 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid (CID 174738003) is 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid.
What is the SMILES notation for 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid?
The canonical SMILES for 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid is CCCCC(=CP(=O)(O)OC(=O)c1ccccc1C(=O)OP(=O)(O)C=C(CCCC)CCCC)CCCC.
What is the InChIKey of 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid?
The InChIKey is DEWFWGYUTKWIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O8P2/c1-5-9-15-23(16-10-6-2)21-37(31,32)35-27(29)25-19-13-14-20-26(25)28(30)36-38(33,34)22-24(17-11-7-3)18-12-8-4/h13-14,19-22H,5-12,15-18H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid?
2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid has a molecular weight of 570.60 g/mol, XLogP of 8.90, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid is sourced from PubChem (CID 174738003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).