1,1-dibromo-6-hexoxyhexane;phosphoric acid

C12H27Br2O5P — CID 175364801

IUPAC1,1-dibromo-6-hexoxyhexane;phosphoric acid
SMILESCCCCCCOCCCCCC(Br)Br.O=P(O)(O)O
InChIInChI=1S/C12H24Br2O.H3O4P/c1-2-3-4-7-10-15-11-8-5-6-9-12(13)14;1-5(2,3)4/h12H,2-11H2,1H3;(H3,1,2,3,4)
InChIKeyZKBBKOOXXKTFHV-UHFFFAOYSA-N
MW442.13 g/mol
LogP4.33
Rot. Bonds11

About 1,1-dibromo-6-hexoxyhexane;phosphoric acid

1,1-dibromo-6-hexoxyhexane;phosphoric acid (PubChem CID 175364801) has the molecular formula C12H27Br2O5P and a molecular weight of 442.13 g/mol. Its IUPAC name is 1,1-dibromo-6-hexoxyhexane;phosphoric acid.

Molecular Properties

Compound Name1,1-dibromo-6-hexoxyhexane;phosphoric acid
PubChem CID175364801
Molecular FormulaC12H27Br2O5P
Molecular Weight442.13 g/mol
Exact Mass440.00
IUPAC Name1,1-dibromo-6-hexoxyhexane;phosphoric acid
SMILESCCCCCCOCCCCCC(Br)Br.O=P(O)(O)O
InChIInChI=1S/C12H24Br2O.H3O4P/c1-2-3-4-7-10-15-11-8-5-6-9-12(13)14;1-5(2,3)4/h12H,2-11H2,1H3;(H3,1,2,3,4)
InChIKeyZKBBKOOXXKTFHV-UHFFFAOYSA-N
XLogP4.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.13
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;1-nonoxynonane;phosphoric acid
CID 173401675
azane;1-decoxydecane;ethanol;phosphoric acid
CID 174485868
dipotassium;1-dodecoxydodecane;hydrogen phosphate
CID 173239706
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
tris(3-pentadecoxypropyl) phosphate
CID 126525532
1-decoxydocosane
CID 87077677
dodecane;phosphoric acid
CID 88801558
1-dodecoxyhexadecane
CID 22256973

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-6-hexoxyhexane;phosphoric acid?
The IUPAC name of 1,1-dibromo-6-hexoxyhexane;phosphoric acid (CID 175364801) is 1,1-dibromo-6-hexoxyhexane;phosphoric acid.
What is the SMILES notation for 1,1-dibromo-6-hexoxyhexane;phosphoric acid?
The canonical SMILES for 1,1-dibromo-6-hexoxyhexane;phosphoric acid is CCCCCCOCCCCCC(Br)Br.O=P(O)(O)O.
What is the InChIKey of 1,1-dibromo-6-hexoxyhexane;phosphoric acid?
The InChIKey is ZKBBKOOXXKTFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Br2O.H3O4P/c1-2-3-4-7-10-15-11-8-5-6-9-12(13)14;1-5(2,3)4/h12H,2-11H2,1H3;(H3,1,2,3,4).
What are the key properties of 1,1-dibromo-6-hexoxyhexane;phosphoric acid?
1,1-dibromo-6-hexoxyhexane;phosphoric acid has a molecular weight of 442.13 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-6-hexoxyhexane;phosphoric acid is sourced from PubChem (CID 175364801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).