benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate

C14H20O3 — CID 11207095

IUPACbenzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
SMILESCC(C)(C)[C@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H20O3/c1-14(2,3)12(15)9-13(16)17-10-11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyZKESOGLKBKMMRR-GFCCVEGCSA-N
MW236.31 g/mol
LogP2.53
Rot. Bonds4

About benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate

benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate (PubChem CID 11207095) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
PubChem CID11207095
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namebenzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
SMILESCC(C)(C)[C@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H20O3/c1-14(2,3)12(15)9-13(16)17-10-11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyZKESOGLKBKMMRR-GFCCVEGCSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-hydroxybutanoate
CID 562226
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 4-amino-3-methylpentanoate
CID 174893438

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate?
The IUPAC name of benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate (CID 11207095) is benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate.
What is the SMILES notation for benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate?
The canonical SMILES for benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate is CC(C)(C)[C@H](O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate?
The InChIKey is ZKESOGLKBKMMRR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2,3)12(15)9-13(16)17-10-11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate?
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate has a molecular weight of 236.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate is sourced from PubChem (CID 11207095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).