methane;pentadecane;phosphoric acid;hydrate

C16H44O9P2 — CID 173085689

IUPACmethane;pentadecane;phosphoric acid;hydrate
SMILESC.CCCCCCCCCCCCCCC.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C15H32.CH4.2H3O4P.H2O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;;2*1-5(2,3)4;/h3-15H2,1-2H3;1H4;2*(H3,1,2,3,4);1H2
InChIKeyZBQMVBMCRPCOMP-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.05
Rot. Bonds12

About methane;pentadecane;phosphoric acid;hydrate

methane;pentadecane;phosphoric acid;hydrate (PubChem CID 173085689) has the molecular formula C16H44O9P2 and a molecular weight of 442.47 g/mol. Its IUPAC name is methane;pentadecane;phosphoric acid;hydrate.

Molecular Properties

Compound Namemethane;pentadecane;phosphoric acid;hydrate
PubChem CID173085689
Molecular FormulaC16H44O9P2
Molecular Weight442.47 g/mol
Exact Mass442.25
IUPAC Namemethane;pentadecane;phosphoric acid;hydrate
SMILESC.CCCCCCCCCCCCCCC.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C15H32.CH4.2H3O4P.H2O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;;2*1-5(2,3)4;/h3-15H2,1-2H3;1H4;2*(H3,1,2,3,4);1H2
InChIKeyZBQMVBMCRPCOMP-UHFFFAOYSA-N
XLogP4.05
TPSA187.02 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 54.05
H-Bond Donors ≤ 56
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

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CID 173171736
ethane;henicosane;phosphoric acid;hydrate
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CID 88801558
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
butane;methane;phosphoric acid;hydrate
CID 173079168
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
heptadecan-1-ol;phosphoric acid
CID 174616506
1-chloroicosane;phosphoric acid
CID 174813023
dodecylphosphonic acid;phosphoric acid
CID 88779225
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
octadecan-1-ol;phosphoric acid;zinc
CID 175122102
octadecylindigane;phosphoric acid
CID 174949422

Frequently Asked Questions

What is the IUPAC name of methane;pentadecane;phosphoric acid;hydrate?
The IUPAC name of methane;pentadecane;phosphoric acid;hydrate (CID 173085689) is methane;pentadecane;phosphoric acid;hydrate.
What is the SMILES notation for methane;pentadecane;phosphoric acid;hydrate?
The canonical SMILES for methane;pentadecane;phosphoric acid;hydrate is C.CCCCCCCCCCCCCCC.O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of methane;pentadecane;phosphoric acid;hydrate?
The InChIKey is ZBQMVBMCRPCOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32.CH4.2H3O4P.H2O/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;;2*1-5(2,3)4;/h3-15H2,1-2H3;1H4;2*(H3,1,2,3,4);1H2.
What are the key properties of methane;pentadecane;phosphoric acid;hydrate?
methane;pentadecane;phosphoric acid;hydrate has a molecular weight of 442.47 g/mol, XLogP of 4.05, 12 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;pentadecane;phosphoric acid;hydrate is sourced from PubChem (CID 173085689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).