bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate

C18H27O4P — CID 172852436

IUPACbis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate
SMILESCC1=C(OP(=O)(O)OC2=C(C)CC(C)(C)C=C2)C=CC(C)(C)C1
InChIInChI=1S/C18H27O4P/c1-13-11-17(3,4)9-7-15(13)21-23(19,20)22-16-8-10-18(5,6)12-14(16)2/h7-10H,11-12H2,1-6H3,(H,19,20)
InChIKeyYGBRMDDIOAGNBF-UHFFFAOYSA-N
MW338.38 g/mol
LogP5.64
Rot. Bonds4

About bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate

bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate (PubChem CID 172852436) has the molecular formula C18H27O4P and a molecular weight of 338.38 g/mol. Its IUPAC name is bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate
PubChem CID172852436
Molecular FormulaC18H27O4P
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Namebis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate
SMILESCC1=C(OP(=O)(O)OC2=C(C)CC(C)(C)C=C2)C=CC(C)(C)C1
InChIInChI=1S/C18H27O4P/c1-13-11-17(3,4)9-7-15(13)21-23(19,20)22-16-8-10-18(5,6)12-14(16)2/h7-10H,11-12H2,1-6H3,(H,19,20)
InChIKeyYGBRMDDIOAGNBF-UHFFFAOYSA-N
XLogP5.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate?
The IUPAC name of bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate (CID 172852436) is bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate.
What is the SMILES notation for bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate?
The canonical SMILES for bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate is CC1=C(OP(=O)(O)OC2=C(C)CC(C)(C)C=C2)C=CC(C)(C)C1.
What is the InChIKey of bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate?
The InChIKey is YGBRMDDIOAGNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O4P/c1-13-11-17(3,4)9-7-15(13)21-23(19,20)22-16-8-10-18(5,6)12-14(16)2/h7-10H,11-12H2,1-6H3,(H,19,20).
What are the key properties of bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate?
bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate has a molecular weight of 338.38 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate is sourced from PubChem (CID 172852436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).