butyl heptyl hydrogen phosphate

C11H25O4P — CID 86151412

IUPACbutyl heptyl hydrogen phosphate
SMILESCCCCCCCOP(=O)(O)OCCCC
InChIInChI=1S/C11H25O4P/c1-3-5-7-8-9-11-15-16(12,13)14-10-6-4-2/h3-11H2,1-2H3,(H,12,13)
InChIKeyDJQFQXHRKYELGT-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.89
Rot. Bonds11

About butyl heptyl hydrogen phosphate

butyl heptyl hydrogen phosphate (PubChem CID 86151412) has the molecular formula C11H25O4P and a molecular weight of 252.29 g/mol. Its IUPAC name is butyl heptyl hydrogen phosphate.

Molecular Properties

Compound Namebutyl heptyl hydrogen phosphate
PubChem CID86151412
Molecular FormulaC11H25O4P
Molecular Weight252.29 g/mol
Exact Mass252.15
IUPAC Namebutyl heptyl hydrogen phosphate
SMILESCCCCCCCOP(=O)(O)OCCCC
InChIInChI=1S/C11H25O4P/c1-3-5-7-8-9-11-15-16(12,13)14-10-6-4-2/h3-11H2,1-2H3,(H,12,13)
InChIKeyDJQFQXHRKYELGT-UHFFFAOYSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.89
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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Related Compounds

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
dibutyl hydrogen phosphate
CID 158586372
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
CID 87504266

Frequently Asked Questions

What is the IUPAC name of butyl heptyl hydrogen phosphate?
The IUPAC name of butyl heptyl hydrogen phosphate (CID 86151412) is butyl heptyl hydrogen phosphate.
What is the SMILES notation for butyl heptyl hydrogen phosphate?
The canonical SMILES for butyl heptyl hydrogen phosphate is CCCCCCCOP(=O)(O)OCCCC.
What is the InChIKey of butyl heptyl hydrogen phosphate?
The InChIKey is DJQFQXHRKYELGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25O4P/c1-3-5-7-8-9-11-15-16(12,13)14-10-6-4-2/h3-11H2,1-2H3,(H,12,13).
What are the key properties of butyl heptyl hydrogen phosphate?
butyl heptyl hydrogen phosphate has a molecular weight of 252.29 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl heptyl hydrogen phosphate is sourced from PubChem (CID 86151412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).