bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite

C20H39O3P — CID 19382979

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite
SMILESCC1CCC(C(C)C)C(OP(O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C20H39O3P/c1-13(2)17-9-7-15(5)11-19(17)22-24(21)23-20-12-16(6)8-10-18(20)14(3)4/h13-21H,7-12H2,1-6H3
InChIKeyXBVRRTRRKMYABK-UHFFFAOYSA-N
MW358.50 g/mol
LogP6.16
Rot. Bonds6

About bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite

bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite (PubChem CID 19382979) has the molecular formula C20H39O3P and a molecular weight of 358.50 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite
PubChem CID19382979
Molecular FormulaC20H39O3P
Molecular Weight358.50 g/mol
Exact Mass358.26
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite
SMILESCC1CCC(C(C)C)C(OP(O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C20H39O3P/c1-13(2)17-9-7-15(5)11-19(17)22-24(21)23-20-12-16(6)8-10-18(20)14(3)4/h13-21H,7-12H2,1-6H3
InChIKeyXBVRRTRRKMYABK-UHFFFAOYSA-N
XLogP6.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite (CID 19382979) is bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite is CC1CCC(C(C)C)C(OP(O)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite?
The InChIKey is XBVRRTRRKMYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39O3P/c1-13(2)17-9-7-15(5)11-19(17)22-24(21)23-20-12-16(6)8-10-18(20)14(3)4/h13-21H,7-12H2,1-6H3.
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite?
bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite has a molecular weight of 358.50 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylcyclohexyl) hydrogen phosphite is sourced from PubChem (CID 19382979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).