benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate

C34H52O8 — CID 129308074

IUPACbenzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
SMILESCCCCCC(O)C(CC(=O)OCc1ccccc1)OC.CCCCCCCCC(=O)OCc1ccc(O)c(OC)c1
InChIInChI=1S/2C17H26O4/c1-3-4-6-11-15(18)16(20-2)12-17(19)21-13-14-9-7-5-8-10-14;1-3-4-5-6-7-8-9-17(19)21-13-14-10-11-15(18)16(12-14)20-2/h5,7-10,15-16,18H,3-4,6,11-13H2,1-2H3;10-12,18H,3-9,13H2,1-2H3
InChIKeyCLKWHBIOJXNIEE-UHFFFAOYSA-N
MW588.78 g/mol
LogP7.27
Rot. Bonds20

About benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate

benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate (PubChem CID 129308074) has the molecular formula C34H52O8 and a molecular weight of 588.78 g/mol. Its IUPAC name is benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
PubChem CID129308074
Molecular FormulaC34H52O8
Molecular Weight588.78 g/mol
Exact Mass588.37
IUPAC Namebenzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
SMILESCCCCCC(O)C(CC(=O)OCc1ccccc1)OC.CCCCCCCCC(=O)OCc1ccc(O)c(OC)c1
InChIInChI=1S/2C17H26O4/c1-3-4-6-11-15(18)16(20-2)12-17(19)21-13-14-9-7-5-8-10-14;1-3-4-5-6-7-8-9-17(19)21-13-14-10-11-15(18)16(12-14)20-2/h5,7-10,15-16,18H,3-4,6,11-13H2,1-2H3;10-12,18H,3-9,13H2,1-2H3
InChIKeyCLKWHBIOJXNIEE-UHFFFAOYSA-N
XLogP7.27
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
benzyl 4-hydroxy-3-methoxynonanoate
CID 129308075
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836
(4-hydroxy-3-methoxyphenyl)methyl 10-methylundecanoate
CID 68603374
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl heptadecanoate
CID 522569
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate
CID 162867645

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate?
The IUPAC name of benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate (CID 129308074) is benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate.
What is the SMILES notation for benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate?
The canonical SMILES for benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate is CCCCCC(O)C(CC(=O)OCc1ccccc1)OC.CCCCCCCCC(=O)OCc1ccc(O)c(OC)c1.
What is the InChIKey of benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate?
The InChIKey is CLKWHBIOJXNIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H26O4/c1-3-4-6-11-15(18)16(20-2)12-17(19)21-13-14-9-7-5-8-10-14;1-3-4-5-6-7-8-9-17(19)21-13-14-10-11-15(18)16(12-14)20-2/h5,7-10,15-16,18H,3-4,6,11-13H2,1-2H3;10-12,18H,3-9,13H2,1-2H3.
What are the key properties of benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate?
benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate has a molecular weight of 588.78 g/mol, XLogP of 7.27, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate is sourced from PubChem (CID 129308074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).