3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate

C24H37O6P — CID 155575775

IUPAC3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(CCCOC(C)=O)OC)c1
InChIInChI=1S/C24H37O6P/c1-5-6-7-11-20-16-22(26)24(21-12-8-10-18(2)15-21)23(17-20)30-31(27,28-4)14-9-13-29-19(3)25/h15-17,21,26H,5-14H2,1-4H3
InChIKeyWROIOZKSTKFPGX-UHFFFAOYSA-N
MW452.53 g/mol
LogP6.51
Rot. Bonds12

About 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate

3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate (PubChem CID 155575775) has the molecular formula C24H37O6P and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate.

Molecular Properties

Compound Name3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
PubChem CID155575775
Molecular FormulaC24H37O6P
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(CCCOC(C)=O)OC)c1
InChIInChI=1S/C24H37O6P/c1-5-6-7-11-20-16-22(26)24(21-12-8-10-18(2)15-21)23(17-20)30-31(27,28-4)14-9-13-29-19(3)25/h15-17,21,26H,5-14H2,1-4H3
InChIKeyWROIOZKSTKFPGX-UHFFFAOYSA-N
XLogP6.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
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
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate
CID 167686886
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate?
The IUPAC name of 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate (CID 155575775) is 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate.
What is the SMILES notation for 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate?
The canonical SMILES for 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(CCCOC(C)=O)OC)c1.
What is the InChIKey of 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate?
The InChIKey is WROIOZKSTKFPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37O6P/c1-5-6-7-11-20-16-22(26)24(21-12-8-10-18(2)15-21)23(17-20)30-31(27,28-4)14-9-13-29-19(3)25/h15-17,21,26H,5-14H2,1-4H3.
What are the key properties of 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate?
3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate has a molecular weight of 452.53 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate is sourced from PubChem (CID 155575775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).