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

C37H48O9P2 — CID 167671759

IUPACmethyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate
SMILESC=C(C)C1CCC(C)=CC1c1c(OCOP(C)(=O)Oc2ccccc2)cc(CCCCC)cc1OCOP(=O)(OC)Oc1ccccc1
InChIInChI=1S/C37H48O9P2/c1-7-8-11-16-30-24-35(41-26-43-47(6,38)45-31-17-12-9-13-18-31)37(34-23-29(4)21-22-33(34)28(2)3)36(25-30)42-27-44-48(39,40-5)46-32-19-14-10-15-20-32/h9-10,12-15,17-20,23-25,33-34H,2,7-8,11,16,21-22,26-27H2,1,3-6H3
InChIKeyUFIQXONPAKLHAV-UHFFFAOYSA-N
MW698.73 g/mol
LogP10.88
Rot. Bonds19

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

methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate (PubChem CID 167671759) has the molecular formula C37H48O9P2 and a molecular weight of 698.73 g/mol. Its IUPAC name is methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate.

Molecular Properties

Compound Namemethyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate
PubChem CID167671759
Molecular FormulaC37H48O9P2
Molecular Weight698.73 g/mol
Exact Mass698.28
IUPAC Namemethyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate
SMILESC=C(C)C1CCC(C)=CC1c1c(OCOP(C)(=O)Oc2ccccc2)cc(CCCCC)cc1OCOP(=O)(OC)Oc1ccccc1
InChIInChI=1S/C37H48O9P2/c1-7-8-11-16-30-24-35(41-26-43-47(6,38)45-31-17-12-9-13-18-31)37(34-23-29(4)21-22-33(34)28(2)3)36(25-30)42-27-44-48(39,40-5)46-32-19-14-10-15-20-32/h9-10,12-15,17-20,23-25,33-34H,2,7-8,11,16,21-22,26-27H2,1,3-6H3
InChIKeyUFIQXONPAKLHAV-UHFFFAOYSA-N
XLogP10.88
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 510.88
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[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
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
ethyl 4-[[3-[(4-ethoxy-4-oxobutyl)-methoxyphosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575629
[3-(diphenoxyphosphoryloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy] diphenyl phosphate
CID 155575836
[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
[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
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932
1-methoxy-3-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene
CID 156727307

Frequently Asked Questions

What is the IUPAC name of methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate?
The IUPAC name of 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) is methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate.
What is the SMILES notation for methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate?
The canonical SMILES for methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate is C=C(C)C1CCC(C)=CC1c1c(OCOP(C)(=O)Oc2ccccc2)cc(CCCCC)cc1OCOP(=O)(OC)Oc1ccccc1.
What is the InChIKey of methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate?
The InChIKey is UFIQXONPAKLHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O9P2/c1-7-8-11-16-30-24-35(41-26-43-47(6,38)45-31-17-12-9-13-18-31)37(34-23-29(4)21-22-33(34)28(2)3)36(25-30)42-27-44-48(39,40-5)46-32-19-14-10-15-20-32/h9-10,12-15,17-20,23-25,33-34H,2,7-8,11,16,21-22,26-27H2,1,3-6H3.
What are the key properties of methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate?
methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate has a molecular weight of 698.73 g/mol, XLogP of 10.88, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-[[methyl(phenoxy)phosphoryl]oxymethoxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl phenyl phosphate is sourced from PubChem (CID 167671759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).