[3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate

C41H48O9P2 — CID 167594205

IUPAC[3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate
SMILESC=C(C)C1CCC(C)=CC1c1c(OCOP(=O)(Oc2ccccc2)Oc2ccccc2)cc(CCCCC)cc1OOP(C)(=O)Oc1ccccc1
InChIInChI=1S/C41H48O9P2/c1-6-7-11-18-33-28-39(44-30-45-52(43,48-35-21-14-9-15-22-35)49-36-23-16-10-17-24-36)41(38-27-32(4)25-26-37(38)31(2)3)40(29-33)46-50-51(5,42)47-34-19-12-8-13-20-34/h8-10,12-17,19-24,27-29,37-38H,2,6-7,11,18,25-26,30H2,1,3-5H3
InChIKeyIVJFJCQJGJORAJ-UHFFFAOYSA-N
MW746.77 g/mol
LogP12.27
Rot. Bonds19

About [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate

[3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate (PubChem CID 167594205) has the molecular formula C41H48O9P2 and a molecular weight of 746.77 g/mol. Its IUPAC name is [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate.

Molecular Properties

Compound Name[3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate
PubChem CID167594205
Molecular FormulaC41H48O9P2
Molecular Weight746.77 g/mol
Exact Mass746.28
IUPAC Name[3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate
SMILESC=C(C)C1CCC(C)=CC1c1c(OCOP(=O)(Oc2ccccc2)Oc2ccccc2)cc(CCCCC)cc1OOP(C)(=O)Oc1ccccc1
InChIInChI=1S/C41H48O9P2/c1-6-7-11-18-33-28-39(44-30-45-52(43,48-35-21-14-9-15-22-35)49-36-23-16-10-17-24-36)41(38-27-32(4)25-26-37(38)31(2)3)40(29-33)46-50-51(5,42)47-34-19-12-8-13-20-34/h8-10,12-17,19-24,27-29,37-38H,2,6-7,11,18,25-26,30H2,1,3-5H3
InChIKeyIVJFJCQJGJORAJ-UHFFFAOYSA-N
XLogP12.27
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.77
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate
CID 167671759
[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate
CID 155575836
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene
CID 155570351
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932
3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934

Frequently Asked Questions

What is the IUPAC name of [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate?
The IUPAC name of [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate (CID 167594205) is [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate.
What is the SMILES notation for [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate?
The canonical SMILES for [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate is C=C(C)C1CCC(C)=CC1c1c(OCOP(=O)(Oc2ccccc2)Oc2ccccc2)cc(CCCCC)cc1OOP(C)(=O)Oc1ccccc1.
What is the InChIKey of [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate?
The InChIKey is IVJFJCQJGJORAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O9P2/c1-6-7-11-18-33-28-39(44-30-45-52(43,48-35-21-14-9-15-22-35)49-36-23-16-10-17-24-36)41(38-27-32(4)25-26-37(38)31(2)3)40(29-33)46-50-51(5,42)47-34-19-12-8-13-20-34/h8-10,12-17,19-24,27-29,37-38H,2,6-7,11,18,25-26,30H2,1,3-5H3.
What are the key properties of [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate?
[3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate has a molecular weight of 746.77 g/mol, XLogP of 12.27, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[methyl(phenoxy)phosphoryl]peroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl diphenyl phosphate is sourced from PubChem (CID 167594205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).