5,5-dibutylhexadecane;phosphoric acid

C24H53O4P — CID 175353536

IUPAC5,5-dibutylhexadecane;phosphoric acid
SMILESCCCCCCCCCCCC(CCCC)(CCCC)CCCC.O=P(O)(O)O
InChIInChI=1S/C24H50.H3O4P/c1-5-9-13-14-15-16-17-18-19-23-24(20-10-6-2,21-11-7-3)22-12-8-4;1-5(2,3)4/h5-23H2,1-4H3;(H3,1,2,3,4)
InChIKeyPOOIFBPNPXOENB-UHFFFAOYSA-N
MW436.66 g/mol
LogP8.54
Rot. Bonds19

About 5,5-dibutylhexadecane;phosphoric acid

5,5-dibutylhexadecane;phosphoric acid (PubChem CID 175353536) has the molecular formula C24H53O4P and a molecular weight of 436.66 g/mol. Its IUPAC name is 5,5-dibutylhexadecane;phosphoric acid.

Molecular Properties

Compound Name5,5-dibutylhexadecane;phosphoric acid
PubChem CID175353536
Molecular FormulaC24H53O4P
Molecular Weight436.66 g/mol
Exact Mass436.37
IUPAC Name5,5-dibutylhexadecane;phosphoric acid
SMILESCCCCCCCCCCCC(CCCC)(CCCC)CCCC.O=P(O)(O)O
InChIInChI=1S/C24H50.H3O4P/c1-5-9-13-14-15-16-17-18-19-23-24(20-10-6-2,21-11-7-3)22-12-8-4;1-5(2,3)4/h5-23H2,1-4H3;(H3,1,2,3,4)
InChIKeyPOOIFBPNPXOENB-UHFFFAOYSA-N
XLogP8.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

10,10-dibutylicosane
CID 151498539
dodecane;phosphoric acid
CID 88801558
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
6,6-dipentylundecane
CID 19690398
4,4-dibutyldodecan-1-ol
CID 87374441
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369

Frequently Asked Questions

What is the IUPAC name of 5,5-dibutylhexadecane;phosphoric acid?
The IUPAC name of 5,5-dibutylhexadecane;phosphoric acid (CID 175353536) is 5,5-dibutylhexadecane;phosphoric acid.
What is the SMILES notation for 5,5-dibutylhexadecane;phosphoric acid?
The canonical SMILES for 5,5-dibutylhexadecane;phosphoric acid is CCCCCCCCCCCC(CCCC)(CCCC)CCCC.O=P(O)(O)O.
What is the InChIKey of 5,5-dibutylhexadecane;phosphoric acid?
The InChIKey is POOIFBPNPXOENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50.H3O4P/c1-5-9-13-14-15-16-17-18-19-23-24(20-10-6-2,21-11-7-3)22-12-8-4;1-5(2,3)4/h5-23H2,1-4H3;(H3,1,2,3,4).
What are the key properties of 5,5-dibutylhexadecane;phosphoric acid?
5,5-dibutylhexadecane;phosphoric acid has a molecular weight of 436.66 g/mol, XLogP of 8.54, 19 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibutylhexadecane;phosphoric acid is sourced from PubChem (CID 175353536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).