2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene

C29H40O — CID 158229951

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
SMILESCCCCCc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(OCc2ccccc2)c1
InChIInChI=1S/C29H40O/c1-6-7-9-17-27-20-25(5)28(19-18-24(4)14-12-13-23(2)3)29(21-27)30-22-26-15-10-8-11-16-26/h8,10-11,13,15-16,18,20-21H,6-7,9,12,14,17,19,22H2,1-5H3/b24-18+
InChIKeyGEGINKIDOQDMIK-HKOYGPOVSA-N
MW404.64 g/mol
LogP8.54
Rot. Bonds12

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene (PubChem CID 158229951) has the molecular formula C29H40O and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
PubChem CID158229951
Molecular FormulaC29H40O
Molecular Weight404.64 g/mol
Exact Mass404.31
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
SMILESCCCCCc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(OCc2ccccc2)c1
InChIInChI=1S/C29H40O/c1-6-7-9-17-27-20-25(5)28(19-18-24(4)14-12-13-23(2)3)29(21-27)30-22-26-15-10-8-11-16-26/h8,10-11,13,15-16,18,20-21H,6-7,9,12,14,17,19,22H2,1-5H3/b24-18+
InChIKeyGEGINKIDOQDMIK-HKOYGPOVSA-N
XLogP8.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
CID 146436192
[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-hydroxyethoxy)-5-pentylphenol
CID 167459407
[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
CID 156751543
4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol
CID 139711952
1-[3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 69472387
methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 156751514
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trimethylbenzene
CID 102457415
ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate
CID 170609109
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione
CID 153143290
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid
CID 146453765

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene (CID 158229951) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene is CCCCCc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene?
The InChIKey is GEGINKIDOQDMIK-HKOYGPOVSA-N. The full InChI is InChI=1S/C29H40O/c1-6-7-9-17-27-20-25(5)28(19-18-24(4)14-12-13-23(2)3)29(21-27)30-22-26-15-10-8-11-16-26/h8,10-11,13,15-16,18,20-21H,6-7,9,12,14,17,19,22H2,1-5H3/b24-18+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene has a molecular weight of 404.64 g/mol, XLogP of 8.54, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene is sourced from PubChem (CID 158229951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).