bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid

C18H27O2P — CID 22600738

IUPACbis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid
SMILESCC1=CC(C)(C)C=CC1P(=O)(O)C1C=CC(C)(C)C=C1C
InChIInChI=1S/C18H27O2P/c1-13-11-17(3,4)9-7-15(13)21(19,20)16-8-10-18(5,6)12-14(16)2/h7-12,15-16H,1-6H3,(H,19,20)
InChIKeyJHADWYDDKLMHJO-UHFFFAOYSA-N
MW306.39 g/mol
LogP5.08
Rot. Bonds2

About bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid

bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid (PubChem CID 22600738) has the molecular formula C18H27O2P and a molecular weight of 306.39 g/mol. Its IUPAC name is bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid.

Molecular Properties

Compound Namebis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid
PubChem CID22600738
Molecular FormulaC18H27O2P
Molecular Weight306.39 g/mol
Exact Mass306.17
IUPAC Namebis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid
SMILESCC1=CC(C)(C)C=CC1P(=O)(O)C1C=CC(C)(C)C=C1C
InChIInChI=1S/C18H27O2P/c1-13-11-17(3,4)9-7-15(13)21(19,20)16-8-10-18(5,6)12-14(16)2/h7-12,15-16H,1-6H3,(H,19,20)
InChIKeyJHADWYDDKLMHJO-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid?
The IUPAC name of bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid (CID 22600738) is bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid.
What is the SMILES notation for bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid?
The canonical SMILES for bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid is CC1=CC(C)(C)C=CC1P(=O)(O)C1C=CC(C)(C)C=C1C.
What is the InChIKey of bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid?
The InChIKey is JHADWYDDKLMHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O2P/c1-13-11-17(3,4)9-7-15(13)21(19,20)16-8-10-18(5,6)12-14(16)2/h7-12,15-16H,1-6H3,(H,19,20).
What are the key properties of bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid?
bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid has a molecular weight of 306.39 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,4-trimethylcyclohexa-2,5-dien-1-yl)phosphinic acid is sourced from PubChem (CID 22600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).