6-methylheptan-1-ol;phosphoric acid

C8H21O5P — CID 138394969

IUPAC6-methylheptan-1-ol;phosphoric acid
SMILESCC(C)CCCCCO.O=P(O)(O)O
InChIInChI=1S/C8H18O.H3O4P/c1-8(2)6-4-3-5-7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;(H3,1,2,3,4)
InChIKeyZSCSWNQWTJCZMH-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.27
Rot. Bonds5

About 6-methylheptan-1-ol;phosphoric acid

6-methylheptan-1-ol;phosphoric acid (PubChem CID 138394969) has the molecular formula C8H21O5P and a molecular weight of 228.22 g/mol. Its IUPAC name is 6-methylheptan-1-ol;phosphoric acid.

Molecular Properties

Compound Name6-methylheptan-1-ol;phosphoric acid
PubChem CID138394969
Molecular FormulaC8H21O5P
Molecular Weight228.22 g/mol
Exact Mass228.11
IUPAC Name6-methylheptan-1-ol;phosphoric acid
SMILESCC(C)CCCCCO.O=P(O)(O)O
InChIInChI=1S/C8H18O.H3O4P/c1-8(2)6-4-3-5-7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;(H3,1,2,3,4)
InChIKeyZSCSWNQWTJCZMH-UHFFFAOYSA-N
XLogP1.27
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.27
H-Bond Donors ≤ 54
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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Related Compounds

6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290
trisodium;6-methylheptan-1-ol;phosphate
CID 174850662
CID 172760633
CID 172760633
16-methylheptadecan-1-ol;titanium
CID 151630620
alumane;6-methylheptan-1-ol
CID 174615736
sodium;hydride;8-methylnonan-1-ol
CID 175362951
3-methylbutan-1-ol;9-methyldecan-1-ol;11-methyldodecan-1-ol;6-methylheptan-1-ol;5-methylhexan-1-ol;8-methylnonan-1-ol;7-methyloctan-1-ol;4-methylpentan-1-ol;12-methyltridecan-1-ol;10-methylundecan-1-ol
CID 161175838
CID 6335748
CID 6335748
bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide
CID 175523353
tris(5-methylhexan-1-ol);titanium;dihydrate
CID 175523388
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383
17-methyloctadecane-1,11-diol
CID 91311361

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-1-ol;phosphoric acid?
The IUPAC name of 6-methylheptan-1-ol;phosphoric acid (CID 138394969) is 6-methylheptan-1-ol;phosphoric acid.
What is the SMILES notation for 6-methylheptan-1-ol;phosphoric acid?
The canonical SMILES for 6-methylheptan-1-ol;phosphoric acid is CC(C)CCCCCO.O=P(O)(O)O.
What is the InChIKey of 6-methylheptan-1-ol;phosphoric acid?
The InChIKey is ZSCSWNQWTJCZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.H3O4P/c1-8(2)6-4-3-5-7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 6-methylheptan-1-ol;phosphoric acid?
6-methylheptan-1-ol;phosphoric acid has a molecular weight of 228.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-1-ol;phosphoric acid is sourced from PubChem (CID 138394969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).