benzyl (3S,4S)-3-hydroxy-4-methylhexanoate

C14H20O3 — CID 125473269

IUPACbenzyl (3S,4S)-3-hydroxy-4-methylhexanoate
SMILESCC[C@H](C)[C@@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H20O3/c1-3-11(2)13(15)9-14(16)17-10-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyMHFNCXXRYPGGMG-AAEUAGOBSA-N
MW236.31 g/mol
LogP2.53
Rot. Bonds6

About benzyl (3S,4S)-3-hydroxy-4-methylhexanoate

benzyl (3S,4S)-3-hydroxy-4-methylhexanoate (PubChem CID 125473269) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is benzyl (3S,4S)-3-hydroxy-4-methylhexanoate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-hydroxy-4-methylhexanoate
PubChem CID125473269
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namebenzyl (3S,4S)-3-hydroxy-4-methylhexanoate
SMILESCC[C@H](C)[C@@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H20O3/c1-3-11(2)13(15)9-14(16)17-10-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyMHFNCXXRYPGGMG-AAEUAGOBSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 3,4-dimethylhexanoate
CID 123356915
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3-hydroxybutanoate
CID 562226
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S)-3-aminopentanoate
CID 89472657
dibenzyl 3-hydroxypentanedioate
CID 23067924
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-amino-3-hydroxypentanoate
CID 68991672

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-hydroxy-4-methylhexanoate?
The IUPAC name of benzyl (3S,4S)-3-hydroxy-4-methylhexanoate (CID 125473269) is benzyl (3S,4S)-3-hydroxy-4-methylhexanoate.
What is the SMILES notation for benzyl (3S,4S)-3-hydroxy-4-methylhexanoate?
The canonical SMILES for benzyl (3S,4S)-3-hydroxy-4-methylhexanoate is CC[C@H](C)[C@@H](O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,4S)-3-hydroxy-4-methylhexanoate?
The InChIKey is MHFNCXXRYPGGMG-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-11(2)13(15)9-14(16)17-10-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of benzyl (3S,4S)-3-hydroxy-4-methylhexanoate?
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate has a molecular weight of 236.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-hydroxy-4-methylhexanoate is sourced from PubChem (CID 125473269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).