docosane;ethane;henicosane;methane;phosphoric acid;dihydrate

C46H116O18P4 — CID 173171736

IUPACdocosane;ethane;henicosane;methane;phosphoric acid;dihydrate
SMILESC.CC.CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCC.O.O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C22H46.C21H44.C2H6.CH4.4H3O4P.2H2O/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;;4*1-5(2,3)4;;/h3-22H2,1-2H3;3-21H2,1-2H3;1-2H3;1H4;4*(H3,1,2,3,4);2*1H2
InChIKeyGMRMXDZJZNKASD-UHFFFAOYSA-N
MW1081.31 g/mol
LogP13.56
Rot. Bonds37

About docosane;ethane;henicosane;methane;phosphoric acid;dihydrate

docosane;ethane;henicosane;methane;phosphoric acid;dihydrate (PubChem CID 173171736) has the molecular formula C46H116O18P4 and a molecular weight of 1081.31 g/mol. Its IUPAC name is docosane;ethane;henicosane;methane;phosphoric acid;dihydrate.

Molecular Properties

Compound Namedocosane;ethane;henicosane;methane;phosphoric acid;dihydrate
PubChem CID173171736
Molecular FormulaC46H116O18P4
Molecular Weight1081.31 g/mol
Exact Mass1080.71
IUPAC Namedocosane;ethane;henicosane;methane;phosphoric acid;dihydrate
SMILESC.CC.CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCC.O.O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C22H46.C21H44.C2H6.CH4.4H3O4P.2H2O/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;;4*1-5(2,3)4;;/h3-22H2,1-2H3;3-21H2,1-2H3;1-2H3;1H4;4*(H3,1,2,3,4);2*1H2
InChIKeyGMRMXDZJZNKASD-UHFFFAOYSA-N
XLogP13.56
TPSA374.04 Ų
H-Bond Donors12
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.31
LogP ≤ 513.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 104

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

methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
dodecane;phosphoric acid
CID 88801558
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
butane;methane;phosphoric acid;hydrate
CID 173079168
heptadecan-1-ol;phosphoric acid
CID 174616506
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
octadecan-1-ol;phosphoric acid;zinc
CID 175122102
1-chloroicosane;phosphoric acid
CID 174813023
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
dodecylphosphonic acid;phosphoric acid
CID 88779225
octadecylindigane;phosphoric acid
CID 174949422

Frequently Asked Questions

What is the IUPAC name of docosane;ethane;henicosane;methane;phosphoric acid;dihydrate?
The IUPAC name of docosane;ethane;henicosane;methane;phosphoric acid;dihydrate (CID 173171736) is docosane;ethane;henicosane;methane;phosphoric acid;dihydrate.
What is the SMILES notation for docosane;ethane;henicosane;methane;phosphoric acid;dihydrate?
The canonical SMILES for docosane;ethane;henicosane;methane;phosphoric acid;dihydrate is C.CC.CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCC.O.O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of docosane;ethane;henicosane;methane;phosphoric acid;dihydrate?
The InChIKey is GMRMXDZJZNKASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46.C21H44.C2H6.CH4.4H3O4P.2H2O/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;;4*1-5(2,3)4;;/h3-22H2,1-2H3;3-21H2,1-2H3;1-2H3;1H4;4*(H3,1,2,3,4);2*1H2.
What are the key properties of docosane;ethane;henicosane;methane;phosphoric acid;dihydrate?
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate has a molecular weight of 1081.31 g/mol, XLogP of 13.56, 37 rotatable bonds, 12 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for docosane;ethane;henicosane;methane;phosphoric acid;dihydrate is sourced from PubChem (CID 173171736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).