cyclohexane;phosphoric acid;bis(tetradecane)

C34H78O8P2 — CID 175142531

IUPACcyclohexane;phosphoric acid;bis(tetradecane)
SMILESC1CCCCC1.CCCCCCCCCCCCCC.CCCCCCCCCCCCCC.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/2C14H30.C6H12.2H3O4P/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2-4-6-5-3-1;2*1-5(2,3)4/h2*3-14H2,1-2H3;1-6H2;2*(H3,1,2,3,4)
InChIKeyCJFVWJZRYJCOJN-UHFFFAOYSA-N
MW676.94 g/mol
LogP11.90
Rot. Bonds22

About cyclohexane;phosphoric acid;bis(tetradecane)

cyclohexane;phosphoric acid;bis(tetradecane) (PubChem CID 175142531) has the molecular formula C34H78O8P2 and a molecular weight of 676.94 g/mol. Its IUPAC name is cyclohexane;phosphoric acid;bis(tetradecane).

Molecular Properties

Compound Namecyclohexane;phosphoric acid;bis(tetradecane)
PubChem CID175142531
Molecular FormulaC34H78O8P2
Molecular Weight676.94 g/mol
Exact Mass676.52
IUPAC Namecyclohexane;phosphoric acid;bis(tetradecane)
SMILESC1CCCCC1.CCCCCCCCCCCCCC.CCCCCCCCCCCCCC.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/2C14H30.C6H12.2H3O4P/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2-4-6-5-3-1;2*1-5(2,3)4/h2*3-14H2,1-2H3;1-6H2;2*(H3,1,2,3,4)
InChIKeyCJFVWJZRYJCOJN-UHFFFAOYSA-N
XLogP11.90
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 511.90
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 88801558
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CID 173085689
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docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
cyclopropane;octadecane
CID 174865519
cyclopropane;icosane
CID 162221728
heptadecan-1-ol;phosphoric acid
CID 174616506
1-chloroicosane;phosphoric acid
CID 174813023
octadecylindigane;phosphoric acid
CID 174949422
phosphoric acid;silane;tridecan-1-ol
CID 174860606
octadecan-1-ol;phosphoric acid;zinc
CID 175122102
dodecylphosphonic acid;phosphoric acid
CID 88779225

Frequently Asked Questions

What is the IUPAC name of cyclohexane;phosphoric acid;bis(tetradecane)?
The IUPAC name of cyclohexane;phosphoric acid;bis(tetradecane) (CID 175142531) is cyclohexane;phosphoric acid;bis(tetradecane).
What is the SMILES notation for cyclohexane;phosphoric acid;bis(tetradecane)?
The canonical SMILES for cyclohexane;phosphoric acid;bis(tetradecane) is C1CCCCC1.CCCCCCCCCCCCCC.CCCCCCCCCCCCCC.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of cyclohexane;phosphoric acid;bis(tetradecane)?
The InChIKey is CJFVWJZRYJCOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H30.C6H12.2H3O4P/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2-4-6-5-3-1;2*1-5(2,3)4/h2*3-14H2,1-2H3;1-6H2;2*(H3,1,2,3,4).
What are the key properties of cyclohexane;phosphoric acid;bis(tetradecane)?
cyclohexane;phosphoric acid;bis(tetradecane) has a molecular weight of 676.94 g/mol, XLogP of 11.90, 22 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;phosphoric acid;bis(tetradecane) is sourced from PubChem (CID 175142531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).