methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate

C26H34O4 — CID 23118876

IUPACmethyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate
SMILESCOC(=O)CCCCC(O)/C=C/c1ccccc1OCCCCCc1ccccc1
InChIInChI=1S/C26H34O4/c1-29-26(28)18-10-8-16-24(27)20-19-23-15-7-9-17-25(23)30-21-11-3-6-14-22-12-4-2-5-13-22/h2,4-5,7,9,12-13,15,17,19-20,24,27H,3,6,8,10-11,14,16,18,21H2,1H3/b20-19+
InChIKeyQELJTTIRZDDBLX-FMQUCBEESA-N
MW410.55 g/mol
LogP5.59
Rot. Bonds14

About methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate

methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate (PubChem CID 23118876) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate
PubChem CID23118876
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Namemethyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate
SMILESCOC(=O)CCCCC(O)/C=C/c1ccccc1OCCCCCc1ccccc1
InChIInChI=1S/C26H34O4/c1-29-26(28)18-10-8-16-24(27)20-19-23-15-7-9-17-25(23)30-21-11-3-6-14-22-12-4-2-5-13-22/h2,4-5,7,9,12-13,15,17,19-20,24,27H,3,6,8,10-11,14,16,18,21H2,1H3/b20-19+
InChIKeyQELJTTIRZDDBLX-FMQUCBEESA-N
XLogP5.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate
CID 20764283
methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
CID 20764278
methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 68707204
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950257
dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate
CID 59210595
2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
CID 19799760
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
CID 68709405
(E)-8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxyoct-7-enoic acid
CID 68706971

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate?
The IUPAC name of methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate (CID 23118876) is methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate.
What is the SMILES notation for methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate?
The canonical SMILES for methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate is COC(=O)CCCCC(O)/C=C/c1ccccc1OCCCCCc1ccccc1.
What is the InChIKey of methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate?
The InChIKey is QELJTTIRZDDBLX-FMQUCBEESA-N. The full InChI is InChI=1S/C26H34O4/c1-29-26(28)18-10-8-16-24(27)20-19-23-15-7-9-17-25(23)30-21-11-3-6-14-22-12-4-2-5-13-22/h2,4-5,7,9,12-13,15,17,19-20,24,27H,3,6,8,10-11,14,16,18,21H2,1H3/b20-19+.
What are the key properties of methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate?
methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate has a molecular weight of 410.55 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate is sourced from PubChem (CID 23118876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).