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

C51H88O6 — CID 177405944

IUPAC[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(O)c1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H88O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-36-49(52)56-41-45-40-48(55-6)46(39-38-44(5)35-33-34-43(3)4)51(54)47(45)42-57-50(53)37-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h34,38,40,54H,7-33,35-37,39,41-42H2,1-6H3/b44-38+
InChIKeyKKDFMFUPRCBMIX-PDHICSTQSA-N
MW797.26 g/mol
LogP15.69
Rot. Bonds38

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

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate (PubChem CID 177405944) has the molecular formula C51H88O6 and a molecular weight of 797.26 g/mol. Its IUPAC name is [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate.

Molecular Properties

Compound Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
PubChem CID177405944
Molecular FormulaC51H88O6
Molecular Weight797.26 g/mol
Exact Mass796.66
IUPAC Name[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(O)c1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H88O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-36-49(52)56-41-45-40-48(55-6)46(39-38-44(5)35-33-34-43(3)4)51(54)47(45)42-57-50(53)37-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h34,38,40,54H,7-33,35-37,39,41-42H2,1-6H3/b44-38+
InChIKeyKKDFMFUPRCBMIX-PDHICSTQSA-N
XLogP15.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.26
LogP ≤ 515.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-formyl-2-hydroxy-4-methoxyphenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 177474240
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl] hexadecanoate
CID 175207491
[2-formyl-4-[(2E,5S)-5-hexadecanoyloxy-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 169491858
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
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-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-6-(hydroxymethyl)-4-methoxybenzaldehyde
CID 162867132
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389

Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate?
The IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate (CID 177405944) is [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate.
What is the SMILES notation for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate?
The canonical SMILES for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(O)c1COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate?
The InChIKey is KKDFMFUPRCBMIX-PDHICSTQSA-N. The full InChI is InChI=1S/C51H88O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-36-49(52)56-41-45-40-48(55-6)46(39-38-44(5)35-33-34-43(3)4)51(54)47(45)42-57-50(53)37-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h34,38,40,54H,7-33,35-37,39,41-42H2,1-6H3/b44-38+.
What are the key properties of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate?
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate has a molecular weight of 797.26 g/mol, XLogP of 15.69, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate is sourced from PubChem (CID 177405944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).