5,5-dimethyl-1-phosphorosooxyhexane

C8H17O2P — CID 87946541

IUPAC5,5-dimethyl-1-phosphorosooxyhexane
SMILESCC(C)(C)CCCCOP=O
InChIInChI=1S/C8H17O2P/c1-8(2,3)6-4-5-7-10-11-9/h4-7H2,1-3H3
InChIKeyQSTWDFKRGKSSTJ-UHFFFAOYSA-N
MW176.20 g/mol
LogP3.43
Rot. Bonds5

About 5,5-dimethyl-1-phosphorosooxyhexane

5,5-dimethyl-1-phosphorosooxyhexane (PubChem CID 87946541) has the molecular formula C8H17O2P and a molecular weight of 176.20 g/mol. Its IUPAC name is 5,5-dimethyl-1-phosphorosooxyhexane.

Molecular Properties

Compound Name5,5-dimethyl-1-phosphorosooxyhexane
PubChem CID87946541
Molecular FormulaC8H17O2P
Molecular Weight176.20 g/mol
Exact Mass176.10
IUPAC Name5,5-dimethyl-1-phosphorosooxyhexane
SMILESCC(C)(C)CCCCOP=O
InChIInChI=1S/C8H17O2P/c1-8(2,3)6-4-5-7-10-11-9/h4-7H2,1-3H3
InChIKeyQSTWDFKRGKSSTJ-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-phosphorosooxyhexane?
The IUPAC name of 5,5-dimethyl-1-phosphorosooxyhexane (CID 87946541) is 5,5-dimethyl-1-phosphorosooxyhexane.
What is the SMILES notation for 5,5-dimethyl-1-phosphorosooxyhexane?
The canonical SMILES for 5,5-dimethyl-1-phosphorosooxyhexane is CC(C)(C)CCCCOP=O.
What is the InChIKey of 5,5-dimethyl-1-phosphorosooxyhexane?
The InChIKey is QSTWDFKRGKSSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O2P/c1-8(2,3)6-4-5-7-10-11-9/h4-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-phosphorosooxyhexane?
5,5-dimethyl-1-phosphorosooxyhexane has a molecular weight of 176.20 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-phosphorosooxyhexane is sourced from PubChem (CID 87946541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).