ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate

C25H39O6P — CID 155575875

IUPACethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(CCCC(=O)OCC)OC)c1
InChIInChI=1S/C25H39O6P/c1-5-7-8-12-20-17-22(26)25(21-13-9-11-19(3)16-21)23(18-20)31-32(28,29-4)15-10-14-24(27)30-6-2/h16-18,21,26H,5-15H2,1-4H3
InChIKeyHUKFLSWADQKHMA-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.90
Rot. Bonds13

About ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate

ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate (PubChem CID 155575875) has the molecular formula C25H39O6P and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
PubChem CID155575875
Molecular FormulaC25H39O6P
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Nameethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(CCCC(=O)OCC)OC)c1
InChIInChI=1S/C25H39O6P/c1-5-7-8-12-20-17-22(26)25(21-13-9-11-19(3)16-21)23(18-20)31-32(28,29-4)15-10-14-24(27)30-6-2/h16-18,21,26H,5-15H2,1-4H3
InChIKeyHUKFLSWADQKHMA-UHFFFAOYSA-N
XLogP6.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.90
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 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
CID 155575775
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
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
ethyl 3-[methylamino-[3-[methylamino(3-oxobutyl)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphoryl]propanoate
CID 167686886
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
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate?
The IUPAC name of ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate (CID 155575875) is ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate.
What is the SMILES notation for ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate?
The canonical SMILES for ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OP(=O)(CCCC(=O)OCC)OC)c1.
What is the InChIKey of ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate?
The InChIKey is HUKFLSWADQKHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39O6P/c1-5-7-8-12-20-17-22(26)25(21-13-9-11-19(3)16-21)23(18-20)31-32(28,29-4)15-10-14-24(27)30-6-2/h16-18,21,26H,5-15H2,1-4H3.
What are the key properties of ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate?
ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate has a molecular weight of 466.56 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate is sourced from PubChem (CID 155575875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).