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

C20H31O4P — CID 172824663

IUPACbis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate
SMILESCC1=C(COP(=O)(O)OCC2=C(C)CC(C)(C)C=C2)C=CC(C)(C)C1
InChIInChI=1S/C20H31O4P/c1-15-11-19(3,4)9-7-17(15)13-23-25(21,22)24-14-18-8-10-20(5,6)12-16(18)2/h7-10H,11-14H2,1-6H3,(H,21,22)
InChIKeyURTJHCPRNZAYRZ-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.73
Rot. Bonds6

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

bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate (PubChem CID 172824663) has the molecular formula C20H31O4P and a molecular weight of 366.44 g/mol. Its IUPAC name is bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate
PubChem CID172824663
Molecular FormulaC20H31O4P
Molecular Weight366.44 g/mol
Exact Mass366.20
IUPAC Namebis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate
SMILESCC1=C(COP(=O)(O)OCC2=C(C)CC(C)(C)C=C2)C=CC(C)(C)C1
InChIInChI=1S/C20H31O4P/c1-15-11-19(3,4)9-7-17(15)13-23-25(21,22)24-14-18-8-10-20(5,6)12-16(18)2/h7-10H,11-14H2,1-6H3,(H,21,22)
InChIKeyURTJHCPRNZAYRZ-UHFFFAOYSA-N
XLogP5.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.73
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)methyl] hydrogen phosphate?
The IUPAC name of bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate (CID 172824663) is bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate.
What is the SMILES notation for bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate?
The canonical SMILES for bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate is CC1=C(COP(=O)(O)OCC2=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)methyl] hydrogen phosphate?
The InChIKey is URTJHCPRNZAYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31O4P/c1-15-11-19(3,4)9-7-17(15)13-23-25(21,22)24-14-18-8-10-20(5,6)12-16(18)2/h7-10H,11-14H2,1-6H3,(H,21,22).
What are the key properties of bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate?
bis[(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)methyl] hydrogen phosphate has a molecular weight of 366.44 g/mol, XLogP of 5.73, 6 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)methyl] hydrogen phosphate is sourced from PubChem (CID 172824663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).