[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate

C34H54O5 — CID 175207491

IUPAC[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(O)c1C=O
InChIInChI=1S/C34H54O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(36)39-32-25-31(38-5)29(34(37)30(32)26-35)24-23-28(4)21-19-20-27(2)3/h20,23,25-26,37H,6-19,21-22,24H2,1-5H3/b28-23+
InChIKeyQTRKTVHDSTZCAW-WEMUOSSPSA-N
MW542.80 g/mol
LogP9.84
Rot. Bonds22

About [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate (PubChem CID 175207491) has the molecular formula C34H54O5 and a molecular weight of 542.80 g/mol. Its IUPAC name is [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate.

Molecular Properties

Compound Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate
PubChem CID175207491
Molecular FormulaC34H54O5
Molecular Weight542.80 g/mol
Exact Mass542.40
IUPAC Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(O)c1C=O
InChIInChI=1S/C34H54O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(36)39-32-25-31(38-5)29(34(37)30(32)26-35)24-23-28(4)21-19-20-27(2)3/h20,23,25-26,37H,6-19,21-22,24H2,1-5H3/b28-23+
InChIKeyQTRKTVHDSTZCAW-WEMUOSSPSA-N
XLogP9.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 177405944
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 177474240
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-6-(hydroxymethyl)-4-methoxybenzaldehyde
CID 162867132
[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 169491858
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-4-methoxybenzaldehyde
CID 78138070
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397
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
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 156751514
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
CID 11794855

Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate?
The IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate (CID 175207491) is [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate.
What is the SMILES notation for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate?
The canonical SMILES for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(O)c1C=O.
What is the InChIKey of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate?
The InChIKey is QTRKTVHDSTZCAW-WEMUOSSPSA-N. The full InChI is InChI=1S/C34H54O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(36)39-32-25-31(38-5)29(34(37)30(32)26-35)24-23-28(4)21-19-20-27(2)3/h20,23,25-26,37H,6-19,21-22,24H2,1-5H3/b28-23+.
What are the key properties of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate?
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate has a molecular weight of 542.80 g/mol, XLogP of 9.84, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate is sourced from PubChem (CID 175207491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).