[3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate

C36H64O10P2 — CID 155575520

IUPAC[3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate
SMILESCCCCCc1cc(OCOP(=O)(OCC(C)C)OCC(C)C)c(C2C=C(C)CCC2)c(OCOP(=O)(OCC(C)C)OC(C)(C)C)c1
InChIInChI=1S/C36H64O10P2/c1-12-13-14-17-31-20-33(39-25-44-47(37,41-22-27(2)3)42-23-28(4)5)35(32-18-15-16-30(8)19-32)34(21-31)40-26-45-48(38,43-24-29(6)7)46-36(9,10)11/h19-21,27-29,32H,12-18,22-26H2,1-11H3
InChIKeyKZYPOJKFRHRMOQ-UHFFFAOYSA-N
MW718.85 g/mol
LogP11.39
Rot. Bonds23

About [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate

[3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate (PubChem CID 155575520) has the molecular formula C36H64O10P2 and a molecular weight of 718.85 g/mol. Its IUPAC name is [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate.

Molecular Properties

Compound Name[3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate
PubChem CID155575520
Molecular FormulaC36H64O10P2
Molecular Weight718.85 g/mol
Exact Mass718.40
IUPAC Name[3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate
SMILESCCCCCc1cc(OCOP(=O)(OCC(C)C)OCC(C)C)c(C2C=C(C)CCC2)c(OCOP(=O)(OCC(C)C)OC(C)(C)C)c1
InChIInChI=1S/C36H64O10P2/c1-12-13-14-17-31-20-33(39-25-44-47(37,41-22-27(2)3)42-23-28(4)5)35(32-18-15-16-30(8)19-32)34(21-31)40-26-45-48(38,43-24-29(6)7)46-36(9,10)11/h19-21,27-29,32H,12-18,22-26H2,1-11H3
InChIKeyKZYPOJKFRHRMOQ-UHFFFAOYSA-N
XLogP11.39
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate
CID 155575836
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate
CID 155575668
1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide
CID 156648730
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene
CID 155461245

Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate?
The IUPAC name of [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate (CID 155575520) is [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate.
What is the SMILES notation for [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate?
The canonical SMILES for [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate is CCCCCc1cc(OCOP(=O)(OCC(C)C)OCC(C)C)c(C2C=C(C)CCC2)c(OCOP(=O)(OCC(C)C)OC(C)(C)C)c1.
What is the InChIKey of [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate?
The InChIKey is KZYPOJKFRHRMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O10P2/c1-12-13-14-17-31-20-33(39-25-44-47(37,41-22-27(2)3)42-23-28(4)5)35(32-18-15-16-30(8)19-32)34(21-31)40-26-45-48(38,43-24-29(6)7)46-36(9,10)11/h19-21,27-29,32H,12-18,22-26H2,1-11H3.
What are the key properties of [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate?
[3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate has a molecular weight of 718.85 g/mol, XLogP of 11.39, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-methylpropoxy)phosphoryloxymethoxy]-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl tert-butyl 2-methylpropyl phosphate is sourced from PubChem (CID 155575520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).