benzyl (3R)-6-hydroxy-3-methylhexanoate

C14H20O3 — CID 58080848

IUPACbenzyl (3R)-6-hydroxy-3-methylhexanoate
SMILESC[C@H](CCCO)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H20O3/c1-12(6-5-9-15)10-14(16)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-/m1/s1
InChIKeyBRIGMAWQFJTSIE-GFCCVEGCSA-N
MW236.31 g/mol
LogP2.53
Rot. Bonds7

About benzyl (3R)-6-hydroxy-3-methylhexanoate

benzyl (3R)-6-hydroxy-3-methylhexanoate (PubChem CID 58080848) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is benzyl (3R)-6-hydroxy-3-methylhexanoate.

Molecular Properties

Compound Namebenzyl (3R)-6-hydroxy-3-methylhexanoate
PubChem CID58080848
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namebenzyl (3R)-6-hydroxy-3-methylhexanoate
SMILESC[C@H](CCCO)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H20O3/c1-12(6-5-9-15)10-14(16)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-/m1/s1
InChIKeyBRIGMAWQFJTSIE-GFCCVEGCSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 5-hydroxypentanoate
CID 19788674
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate
CID 134971426
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
dibenzyl 3-hydroxypentanedioate
CID 23067924
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-6-hydroxy-3-methylhexanoate?
The IUPAC name of benzyl (3R)-6-hydroxy-3-methylhexanoate (CID 58080848) is benzyl (3R)-6-hydroxy-3-methylhexanoate.
What is the SMILES notation for benzyl (3R)-6-hydroxy-3-methylhexanoate?
The canonical SMILES for benzyl (3R)-6-hydroxy-3-methylhexanoate is C[C@H](CCCO)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-6-hydroxy-3-methylhexanoate?
The InChIKey is BRIGMAWQFJTSIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20O3/c1-12(6-5-9-15)10-14(16)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3/t12-/m1/s1.
What are the key properties of benzyl (3R)-6-hydroxy-3-methylhexanoate?
benzyl (3R)-6-hydroxy-3-methylhexanoate has a molecular weight of 236.31 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-6-hydroxy-3-methylhexanoate is sourced from PubChem (CID 58080848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).