2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol

C23H36O3 — CID 167459407

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OCCO)c1
InChIInChI=1S/C23H36O3/c1-5-6-7-11-20-16-22(25)21(23(17-20)26-15-14-24)13-12-19(4)10-8-9-18(2)3/h9,12,16-17,24-25H,5-8,10-11,13-15H2,1-4H3/b19-12+
InChIKeyOUUPOPKBZWAVQS-XDHOZWIPSA-N
MW360.54 g/mol
LogP5.73
Rot. Bonds12

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol (PubChem CID 167459407) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
PubChem CID167459407
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OCCO)c1
InChIInChI=1S/C23H36O3/c1-5-6-7-11-20-16-22(25)21(23(17-20)26-15-14-24)13-12-19(4)10-8-9-18(2)3/h9,12,16-17,24-25H,5-8,10-11,13-15H2,1-4H3/b19-12+
InChIKeyOUUPOPKBZWAVQS-XDHOZWIPSA-N
XLogP5.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
CID 156751543
methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 156751514
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol
CID 172870007
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate
CID 170609109
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]-5-pentylphenol
CID 172914327
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
CID 158229951
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
CID 146436192
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
3-O-[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenyl] 1-O-(9H-fluoren-9-ylmethyl) pyrrolidine-1,3-dicarboxylate
CID 175791997

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol (CID 167459407) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(OCCO)c1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol?
The InChIKey is OUUPOPKBZWAVQS-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H36O3/c1-5-6-7-11-20-16-22(25)21(23(17-20)26-15-14-24)13-12-19(4)10-8-9-18(2)3/h9,12,16-17,24-25H,5-8,10-11,13-15H2,1-4H3/b19-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol has a molecular weight of 360.54 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol is sourced from PubChem (CID 167459407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).