[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate

C27H36O3 — CID 134244759

IUPAC[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)Cc1ccc(-c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C27H36O3/c1-4-5-6-7-22-8-12-25(13-9-22)26-14-10-23(11-15-26)20-24(16-18-28)17-19-30-27(29)21(2)3/h8-15,24,28H,2,4-7,16-20H2,1,3H3
InChIKeyWBBKWOQSQZHNRI-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.14
Rot. Bonds13

About [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate

[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate (PubChem CID 134244759) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
PubChem CID134244759
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)Cc1ccc(-c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C27H36O3/c1-4-5-6-7-22-8-12-25(13-9-22)26-14-10-23(11-15-26)20-24(16-18-28)17-19-30-27(29)21(2)3/h8-15,24,28H,2,4-7,16-20H2,1,3H3
InChIKeyWBBKWOQSQZHNRI-UHFFFAOYSA-N
XLogP6.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134244745
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
[2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;2-[[4-[4-(4-butylphenyl)phenyl]phenyl]methyl]propane-1,3-diol;2-methylprop-2-enoic acid;molecular iodine;triiodide;hydroiodide
CID 159468041
[5-[dimethyl-[4-(4-pentylphenyl)phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277106
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167602681
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 139377890
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate (CID 134244759) is [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCO)Cc1ccc(-c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate?
The InChIKey is WBBKWOQSQZHNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-4-5-6-7-22-8-12-25(13-9-22)26-14-10-23(11-15-26)20-24(16-18-28)17-19-30-27(29)21(2)3/h8-15,24,28H,2,4-7,16-20H2,1,3H3.
What are the key properties of [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate?
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate has a molecular weight of 408.58 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).