1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane

C21H45OP — CID 15109929

IUPAC1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane
SMILESCC(C)CC(C)CP(=O)(CC(C)CC(C)C)CC(C)CC(C)C
InChIInChI=1S/C21H45OP/c1-16(2)10-19(7)13-23(22,14-20(8)11-17(3)4)15-21(9)12-18(5)6/h16-21H,10-15H2,1-9H3
InChIKeyGCJQNOGKVYEPSL-UHFFFAOYSA-N
MW344.56 g/mol
LogP7.40
Rot. Bonds12

About 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane

1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane (PubChem CID 15109929) has the molecular formula C21H45OP and a molecular weight of 344.56 g/mol. Its IUPAC name is 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane.

Molecular Properties

Compound Name1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane
PubChem CID15109929
Molecular FormulaC21H45OP
Molecular Weight344.56 g/mol
Exact Mass344.32
IUPAC Name1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane
SMILESCC(C)CC(C)CP(=O)(CC(C)CC(C)C)CC(C)CC(C)C
InChIInChI=1S/C21H45OP/c1-16(2)10-19(7)13-23(22,14-20(8)11-17(3)4)15-21(9)12-18(5)6/h16-21H,10-15H2,1-9H3
InChIKeyGCJQNOGKVYEPSL-UHFFFAOYSA-N
XLogP7.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.56
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane?
The IUPAC name of 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane (CID 15109929) is 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane.
What is the SMILES notation for 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane?
The canonical SMILES for 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane is CC(C)CC(C)CP(=O)(CC(C)CC(C)C)CC(C)CC(C)C.
What is the InChIKey of 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane?
The InChIKey is GCJQNOGKVYEPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45OP/c1-16(2)10-19(7)13-23(22,14-20(8)11-17(3)4)15-21(9)12-18(5)6/h16-21H,10-15H2,1-9H3.
What are the key properties of 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane?
1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane has a molecular weight of 344.56 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,4-dimethylpentyl)phosphoryl]-2,4-dimethylpentane is sourced from PubChem (CID 15109929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).