ethane;henicosane;phosphoric acid;hydrate

C23H58O9P2 — CID 173085892

IUPACethane;henicosane;phosphoric acid;hydrate
SMILESCC.CCCCCCCCCCCCCCCCCCCCC.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C21H44.C2H6.2H3O4P.H2O/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;2*1-5(2,3)4;/h3-21H2,1-2H3;1-2H3;2*(H3,1,2,3,4);1H2
InChIKeyRHIVBOJPAWAMEZ-UHFFFAOYSA-N
MW540.66 g/mol
LogP6.78
Rot. Bonds18

About ethane;henicosane;phosphoric acid;hydrate

ethane;henicosane;phosphoric acid;hydrate (PubChem CID 173085892) has the molecular formula C23H58O9P2 and a molecular weight of 540.66 g/mol. Its IUPAC name is ethane;henicosane;phosphoric acid;hydrate.

Molecular Properties

Compound Nameethane;henicosane;phosphoric acid;hydrate
PubChem CID173085892
Molecular FormulaC23H58O9P2
Molecular Weight540.66 g/mol
Exact Mass540.36
IUPAC Nameethane;henicosane;phosphoric acid;hydrate
SMILESCC.CCCCCCCCCCCCCCCCCCCCC.O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C21H44.C2H6.2H3O4P.H2O/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;2*1-5(2,3)4;/h3-21H2,1-2H3;1-2H3;2*(H3,1,2,3,4);1H2
InChIKeyRHIVBOJPAWAMEZ-UHFFFAOYSA-N
XLogP6.78
TPSA187.02 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.78
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
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
dodecane;phosphoric acid
CID 88801558
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
heptadecan-1-ol;phosphoric acid
CID 174616506
1-chloroicosane;phosphoric acid
CID 174813023
octadecan-1-ol;phosphoric acid;zinc
CID 175122102
dodecylphosphonic acid;phosphoric acid
CID 88779225
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
octadecylindigane;phosphoric acid
CID 174949422
phosphoric acid;silane;tridecan-1-ol
CID 174860606

Frequently Asked Questions

What is the IUPAC name of ethane;henicosane;phosphoric acid;hydrate?
The IUPAC name of ethane;henicosane;phosphoric acid;hydrate (CID 173085892) is ethane;henicosane;phosphoric acid;hydrate.
What is the SMILES notation for ethane;henicosane;phosphoric acid;hydrate?
The canonical SMILES for ethane;henicosane;phosphoric acid;hydrate is CC.CCCCCCCCCCCCCCCCCCCCC.O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of ethane;henicosane;phosphoric acid;hydrate?
The InChIKey is RHIVBOJPAWAMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44.C2H6.2H3O4P.H2O/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;2*1-5(2,3)4;/h3-21H2,1-2H3;1-2H3;2*(H3,1,2,3,4);1H2.
What are the key properties of ethane;henicosane;phosphoric acid;hydrate?
ethane;henicosane;phosphoric acid;hydrate has a molecular weight of 540.66 g/mol, XLogP of 6.78, 18 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;henicosane;phosphoric acid;hydrate is sourced from PubChem (CID 173085892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).