benzyl 6-hydroxy-5-methylheptanoate

C15H22O3 — CID 163967493

IUPACbenzyl 6-hydroxy-5-methylheptanoate
SMILESCC(O)C(C)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C15H22O3/c1-12(13(2)16)7-6-10-15(17)18-11-14-8-4-3-5-9-14/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3
InChIKeySNBOSSJQQGPCNT-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.92
Rot. Bonds7

About benzyl 6-hydroxy-5-methylheptanoate

benzyl 6-hydroxy-5-methylheptanoate (PubChem CID 163967493) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is benzyl 6-hydroxy-5-methylheptanoate.

Molecular Properties

Compound Namebenzyl 6-hydroxy-5-methylheptanoate
PubChem CID163967493
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebenzyl 6-hydroxy-5-methylheptanoate
SMILESCC(O)C(C)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C15H22O3/c1-12(13(2)16)7-6-10-15(17)18-11-14-8-4-3-5-9-14/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3
InChIKeySNBOSSJQQGPCNT-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 5-hydroxyhexanoate
CID 86132450
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
benzyl 6-hydroxydecanoate
CID 154601453
benzyl (4S)-4-fluoropentanoate
CID 162416936
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 4-phenylbutanoate
CID 11961623
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of benzyl 6-hydroxy-5-methylheptanoate?
The IUPAC name of benzyl 6-hydroxy-5-methylheptanoate (CID 163967493) is benzyl 6-hydroxy-5-methylheptanoate.
What is the SMILES notation for benzyl 6-hydroxy-5-methylheptanoate?
The canonical SMILES for benzyl 6-hydroxy-5-methylheptanoate is CC(O)C(C)CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-hydroxy-5-methylheptanoate?
The InChIKey is SNBOSSJQQGPCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(13(2)16)7-6-10-15(17)18-11-14-8-4-3-5-9-14/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3.
What are the key properties of benzyl 6-hydroxy-5-methylheptanoate?
benzyl 6-hydroxy-5-methylheptanoate has a molecular weight of 250.34 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-hydroxy-5-methylheptanoate is sourced from PubChem (CID 163967493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).