3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate

C14H31O4P — CID 169035399

IUPAC3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate
SMILESCC(C)(C)CCCCOP(=O)(O)OCCC(C)(C)C
InChIInChI=1S/C14H31O4P/c1-13(2,3)9-7-8-11-17-19(15,16)18-12-10-14(4,5)6/h7-12H2,1-6H3,(H,15,16)
InChIKeyLABGFONNKVWRGK-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.77
Rot. Bonds8

About 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate

3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate (PubChem CID 169035399) has the molecular formula C14H31O4P and a molecular weight of 294.37 g/mol. Its IUPAC name is 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate.

Molecular Properties

Compound Name3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate
PubChem CID169035399
Molecular FormulaC14H31O4P
Molecular Weight294.37 g/mol
Exact Mass294.20
IUPAC Name3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate
SMILESCC(C)(C)CCCCOP(=O)(O)OCCC(C)(C)C
InChIInChI=1S/C14H31O4P/c1-13(2,3)9-7-8-11-17-19(15,16)18-12-10-14(4,5)6/h7-12H2,1-6H3,(H,15,16)
InChIKeyLABGFONNKVWRGK-UHFFFAOYSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate?
The IUPAC name of 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate (CID 169035399) is 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate.
What is the SMILES notation for 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate?
The canonical SMILES for 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate is CC(C)(C)CCCCOP(=O)(O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate?
The InChIKey is LABGFONNKVWRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31O4P/c1-13(2,3)9-7-8-11-17-19(15,16)18-12-10-14(4,5)6/h7-12H2,1-6H3,(H,15,16).
What are the key properties of 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate?
3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate has a molecular weight of 294.37 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 5,5-dimethylhexyl hydrogen phosphate is sourced from PubChem (CID 169035399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).