benzyl 5-(hydroxymethyl)-9-oxononanoate

C17H24O4 — CID 145422076

IUPACbenzyl 5-(hydroxymethyl)-9-oxononanoate
SMILESO=CCCCC(CO)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H24O4/c18-12-5-4-7-15(13-19)10-6-11-17(20)21-14-16-8-2-1-3-9-16/h1-3,8-9,12,15,19H,4-7,10-11,13-14H2
InChIKeyHARHJVXUGOIICH-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.88
Rot. Bonds11

About benzyl 5-(hydroxymethyl)-9-oxononanoate

benzyl 5-(hydroxymethyl)-9-oxononanoate (PubChem CID 145422076) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is benzyl 5-(hydroxymethyl)-9-oxononanoate.

Molecular Properties

Compound Namebenzyl 5-(hydroxymethyl)-9-oxononanoate
PubChem CID145422076
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Namebenzyl 5-(hydroxymethyl)-9-oxononanoate
SMILESO=CCCCC(CO)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H24O4/c18-12-5-4-7-15(13-19)10-6-11-17(20)21-14-16-8-2-1-3-9-16/h1-3,8-9,12,15,19H,4-7,10-11,13-14H2
InChIKeyHARHJVXUGOIICH-UHFFFAOYSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
dibenzyl 9-(fluorooxymethyl)heptadecanedioate
CID 145422046
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl 2-(methylideneamino)-6-oxohexanoate
CID 21017991
benzyl 4-phenylbutanoate
CID 11961623
benzyl (Z)-hept-5-enoate
CID 163975250
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(hydroxymethyl)-9-oxononanoate?
The IUPAC name of benzyl 5-(hydroxymethyl)-9-oxononanoate (CID 145422076) is benzyl 5-(hydroxymethyl)-9-oxononanoate.
What is the SMILES notation for benzyl 5-(hydroxymethyl)-9-oxononanoate?
The canonical SMILES for benzyl 5-(hydroxymethyl)-9-oxononanoate is O=CCCCC(CO)CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(hydroxymethyl)-9-oxononanoate?
The InChIKey is HARHJVXUGOIICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c18-12-5-4-7-15(13-19)10-6-11-17(20)21-14-16-8-2-1-3-9-16/h1-3,8-9,12,15,19H,4-7,10-11,13-14H2.
What are the key properties of benzyl 5-(hydroxymethyl)-9-oxononanoate?
benzyl 5-(hydroxymethyl)-9-oxononanoate has a molecular weight of 292.37 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(hydroxymethyl)-9-oxononanoate is sourced from PubChem (CID 145422076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).