3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid

C27H31O6P — CID 10600827

IUPAC3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C27H31O6P/c1-20-15-21(2)26(27(3,4)17-25(28)29)24(16-20)33-34(30,31-18-22-11-7-5-8-12-22)32-19-23-13-9-6-10-14-23/h5-16H,17-19H2,1-4H3,(H,28,29)
InChIKeyCNFFXDHHVZVVMM-UHFFFAOYSA-N
MW482.51 g/mol
LogP6.98
Rot. Bonds11

About 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid

3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid (PubChem CID 10600827) has the molecular formula C27H31O6P and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid
PubChem CID10600827
Molecular FormulaC27H31O6P
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C27H31O6P/c1-20-15-21(2)26(27(3,4)17-25(28)29)24(16-20)33-34(30,31-18-22-11-7-5-8-12-22)32-19-23-13-9-6-10-14-23/h5-16H,17-19H2,1-4H3,(H,28,29)
InChIKeyCNFFXDHHVZVVMM-UHFFFAOYSA-N
XLogP6.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid (CID 10600827) is 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid is Cc1cc(C)c(C(C)(C)CC(=O)O)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1.
What is the InChIKey of 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid?
The InChIKey is CNFFXDHHVZVVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O6P/c1-20-15-21(2)26(27(3,4)17-25(28)29)24(16-20)33-34(30,31-18-22-11-7-5-8-12-22)32-19-23-13-9-6-10-14-23/h5-16H,17-19H2,1-4H3,(H,28,29).
What are the key properties of 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid?
3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid has a molecular weight of 482.51 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bis(phenylmethoxy)phosphoryloxy-4,6-dimethylphenyl]-3-methylbutanoic acid is sourced from PubChem (CID 10600827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).