4-dicyclohexylphosphanylbenzoic acid

C19H27O2P — CID 178057087

IUPAC4-dicyclohexylphosphanylbenzoic acid
SMILESO=C(O)c1ccc(P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C19H27O2P/c20-19(21)15-11-13-18(14-12-15)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,20,21)
InChIKeyUPOKQBWUYZLITG-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.16
Rot. Bonds4

About 4-dicyclohexylphosphanylbenzoic acid

4-dicyclohexylphosphanylbenzoic acid (PubChem CID 178057087) has the molecular formula C19H27O2P and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-dicyclohexylphosphanylbenzoic acid.

Molecular Properties

Compound Name4-dicyclohexylphosphanylbenzoic acid
PubChem CID178057087
Molecular FormulaC19H27O2P
Molecular Weight318.40 g/mol
Exact Mass318.17
IUPAC Name4-dicyclohexylphosphanylbenzoic acid
SMILESO=C(O)c1ccc(P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C19H27O2P/c20-19(21)15-11-13-18(14-12-15)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,20,21)
InChIKeyUPOKQBWUYZLITG-UHFFFAOYSA-N
XLogP5.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-dicyclohexylphosphanylbenzoic acid?
The IUPAC name of 4-dicyclohexylphosphanylbenzoic acid (CID 178057087) is 4-dicyclohexylphosphanylbenzoic acid.
What is the SMILES notation for 4-dicyclohexylphosphanylbenzoic acid?
The canonical SMILES for 4-dicyclohexylphosphanylbenzoic acid is O=C(O)c1ccc(P(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 4-dicyclohexylphosphanylbenzoic acid?
The InChIKey is UPOKQBWUYZLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27O2P/c20-19(21)15-11-13-18(14-12-15)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-14,16-17H,1-10H2,(H,20,21).
What are the key properties of 4-dicyclohexylphosphanylbenzoic acid?
4-dicyclohexylphosphanylbenzoic acid has a molecular weight of 318.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dicyclohexylphosphanylbenzoic acid is sourced from PubChem (CID 178057087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).