benzyl 4-hydroxy-3-methoxynonanoate

C17H26O4 — CID 129308075

IUPACbenzyl 4-hydroxy-3-methoxynonanoate
SMILESCCCCCC(O)C(CC(=O)OCc1ccccc1)OC
InChIInChI=1S/C17H26O4/c1-3-4-6-11-15(18)16(20-2)12-17(19)21-13-14-9-7-5-8-10-14/h5,7-10,15-16,18H,3-4,6,11-13H2,1-2H3
InChIKeyJEOADMQZDBWWGM-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.08
Rot. Bonds10

About benzyl 4-hydroxy-3-methoxynonanoate

benzyl 4-hydroxy-3-methoxynonanoate (PubChem CID 129308075) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is benzyl 4-hydroxy-3-methoxynonanoate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-3-methoxynonanoate
PubChem CID129308075
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namebenzyl 4-hydroxy-3-methoxynonanoate
SMILESCCCCCC(O)C(CC(=O)OCc1ccccc1)OC
InChIInChI=1S/C17H26O4/c1-3-4-6-11-15(18)16(20-2)12-17(19)21-13-14-9-7-5-8-10-14/h5,7-10,15-16,18H,3-4,6,11-13H2,1-2H3
InChIKeyJEOADMQZDBWWGM-UHFFFAOYSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 129308074
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184
benzyl heptadecanoate
CID 522569
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-3-methoxynonanoate?
The IUPAC name of benzyl 4-hydroxy-3-methoxynonanoate (CID 129308075) is benzyl 4-hydroxy-3-methoxynonanoate.
What is the SMILES notation for benzyl 4-hydroxy-3-methoxynonanoate?
The canonical SMILES for benzyl 4-hydroxy-3-methoxynonanoate is CCCCCC(O)C(CC(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl 4-hydroxy-3-methoxynonanoate?
The InChIKey is JEOADMQZDBWWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-4-6-11-15(18)16(20-2)12-17(19)21-13-14-9-7-5-8-10-14/h5,7-10,15-16,18H,3-4,6,11-13H2,1-2H3.
What are the key properties of benzyl 4-hydroxy-3-methoxynonanoate?
benzyl 4-hydroxy-3-methoxynonanoate has a molecular weight of 294.39 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-3-methoxynonanoate is sourced from PubChem (CID 129308075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).