[4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate

C26H38O6 — CID 139525199

IUPAC[4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)OCCCC(CCCOC(=O)C(=C)O)c1ccc(CCCCC)c(CC)c1
InChIInChI=1S/C26H38O6/c1-5-7-8-11-23-14-15-24(18-21(23)6-2)22(12-9-16-31-25(29)19(3)27)13-10-17-32-26(30)20(4)28/h14-15,18,22,27-28H,3-13,16-17H2,1-2H3
InChIKeyGJLMWOQLHULPRI-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.86
Rot. Bonds16

About [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate

[4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate (PubChem CID 139525199) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate.

Molecular Properties

Compound Name[4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate
PubChem CID139525199
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)OCCCC(CCCOC(=O)C(=C)O)c1ccc(CCCCC)c(CC)c1
InChIInChI=1S/C26H38O6/c1-5-7-8-11-23-14-15-24(18-21(23)6-2)22(12-9-16-31-25(29)19(3)27)13-10-17-32-26(30)20(4)28/h14-15,18,22,27-28H,3-13,16-17H2,1-2H3
InChIKeyGJLMWOQLHULPRI-UHFFFAOYSA-N
XLogP5.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(3-ethyl-4-pentylphenyl)-7-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645851
butyl 2-hydroxyprop-2-enoate
CID 18317140
1-(3,4-diethylphenyl)hexan-1-amine
CID 113319060
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
bis(3-phenyldecyl) carbonate
CID 67180027
7-phenyldodecyl hydrogen carbonate
CID 67181032
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790
[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245227
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate?
The IUPAC name of [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate (CID 139525199) is [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate.
What is the SMILES notation for [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate?
The canonical SMILES for [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate is C=C(O)C(=O)OCCCC(CCCOC(=O)C(=C)O)c1ccc(CCCCC)c(CC)c1.
What is the InChIKey of [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate?
The InChIKey is GJLMWOQLHULPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-5-7-8-11-23-14-15-24(18-21(23)6-2)22(12-9-16-31-25(29)19(3)27)13-10-17-32-26(30)20(4)28/h14-15,18,22,27-28H,3-13,16-17H2,1-2H3.
What are the key properties of [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate?
[4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate has a molecular weight of 446.58 g/mol, XLogP of 5.86, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate is sourced from PubChem (CID 139525199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).