benzyl 3-hydroxy-6-methylheptanoate

C15H22O3 — CID 10824589

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

About benzyl 3-hydroxy-6-methylheptanoate

benzyl 3-hydroxy-6-methylheptanoate (PubChem CID 10824589) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is benzyl 3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-6-methylheptanoate
PubChem CID10824589
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebenzyl 3-hydroxy-6-methylheptanoate
SMILESCC(C)CCC(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H22O3/c1-12(2)8-9-14(16)10-15(17)18-11-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3
InChIKeyQIFNQUFKBWEHLE-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

dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3-hydroxybutanoate
CID 562226
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-6-methylheptanoate?
The IUPAC name of benzyl 3-hydroxy-6-methylheptanoate (CID 10824589) is benzyl 3-hydroxy-6-methylheptanoate.
What is the SMILES notation for benzyl 3-hydroxy-6-methylheptanoate?
The canonical SMILES for benzyl 3-hydroxy-6-methylheptanoate is CC(C)CCC(O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-6-methylheptanoate?
The InChIKey is QIFNQUFKBWEHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(2)8-9-14(16)10-15(17)18-11-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3.
What are the key properties of benzyl 3-hydroxy-6-methylheptanoate?
benzyl 3-hydroxy-6-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 3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 10824589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).