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

C35H56O10P2 — CID 155575629

IUPACethyl 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
SMILESC=C(C)C1CCC(C)=CC1c1c(OP(=O)(CCCC(=O)OCC)OC)cc(CCCCC)cc1OP(=O)(CCCC(=O)OCC)OC
InChIInChI=1S/C35H56O10P2/c1-9-12-13-16-28-24-31(44-46(38,40-7)21-14-17-33(36)42-10-2)35(30-23-27(6)19-20-29(30)26(4)5)32(25-28)45-47(39,41-8)22-15-18-34(37)43-11-3/h23-25,29-30H,4,9-22H2,1-3,5-8H3
InChIKeyCHHQSVBAWVDZPY-UHFFFAOYSA-N
MW698.77 g/mol
LogP9.56
Rot. Bonds22

About 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

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 (PubChem CID 155575629) has the molecular formula C35H56O10P2 and a molecular weight of 698.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID155575629
Molecular FormulaC35H56O10P2
Molecular Weight698.77 g/mol
Exact Mass698.33
IUPAC Nameethyl 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
SMILESC=C(C)C1CCC(C)=CC1c1c(OP(=O)(CCCC(=O)OCC)OC)cc(CCCCC)cc1OP(=O)(CCCC(=O)OCC)OC
InChIInChI=1S/C35H56O10P2/c1-9-12-13-16-28-24-31(44-46(38,40-7)21-14-17-33(36)42-10-2)35(30-23-27(6)19-20-29(30)26(4)5)32(25-28)45-47(39,41-8)22-15-18-34(37)43-11-3/h23-25,29-30H,4,9-22H2,1-3,5-8H3
InChIKeyCHHQSVBAWVDZPY-UHFFFAOYSA-N
XLogP9.56
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
ethyl 4-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]butanoate
CID 177107781
methyl (2R)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 164848710
ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[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
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
CID 25177095
[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
CID 155748620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1CCC(C)=CC1c1c(OP(=O)(CCCC(=O)OCC)OC)cc(CCCCC)cc1OP(=O)(CCCC(=O)OCC)OC.
What is the InChIKey of 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?
The InChIKey is CHHQSVBAWVDZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O10P2/c1-9-12-13-16-28-24-31(44-46(38,40-7)21-14-17-33(36)42-10-2)35(30-23-27(6)19-20-29(30)26(4)5)32(25-28)45-47(39,41-8)22-15-18-34(37)43-11-3/h23-25,29-30H,4,9-22H2,1-3,5-8H3.
What are the key properties of 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?
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 has a molecular weight of 698.77 g/mol, XLogP of 9.56, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155575629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).