benzyl (2R,3S)-3-hydroxy-2-methylundecanoate

C19H30O3 — CID 101265644

IUPACbenzyl (2R,3S)-3-hydroxy-2-methylundecanoate
SMILESCCCCCCCC[C@H](O)[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-11-14-18(20)16(2)19(21)22-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,20H,3-7,11,14-15H2,1-2H3/t16-,18+/m1/s1
InChIKeyNBTZRKGDAVHSOC-AEFFLSMTSA-N
MW306.45 g/mol
LogP4.48
Rot. Bonds11

About benzyl (2R,3S)-3-hydroxy-2-methylundecanoate

benzyl (2R,3S)-3-hydroxy-2-methylundecanoate (PubChem CID 101265644) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is benzyl (2R,3S)-3-hydroxy-2-methylundecanoate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-hydroxy-2-methylundecanoate
PubChem CID101265644
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namebenzyl (2R,3S)-3-hydroxy-2-methylundecanoate
SMILESCCCCCCCC[C@H](O)[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-11-14-18(20)16(2)19(21)22-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,20H,3-7,11,14-15H2,1-2H3/t16-,18+/m1/s1
InChIKeyNBTZRKGDAVHSOC-AEFFLSMTSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-decyldodecanoate
CID 129279401
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184
benzyl 2-propyldecanoate
CID 175305414
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
benzyl 2,5-dimethyltetradecanoate
CID 177381525
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate
CID 11337930
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
benzyl 2-phenylheptanoate
CID 175026183

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-hydroxy-2-methylundecanoate?
The IUPAC name of benzyl (2R,3S)-3-hydroxy-2-methylundecanoate (CID 101265644) is benzyl (2R,3S)-3-hydroxy-2-methylundecanoate.
What is the SMILES notation for benzyl (2R,3S)-3-hydroxy-2-methylundecanoate?
The canonical SMILES for benzyl (2R,3S)-3-hydroxy-2-methylundecanoate is CCCCCCCC[C@H](O)[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-3-hydroxy-2-methylundecanoate?
The InChIKey is NBTZRKGDAVHSOC-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-6-7-11-14-18(20)16(2)19(21)22-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,20H,3-7,11,14-15H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of benzyl (2R,3S)-3-hydroxy-2-methylundecanoate?
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate has a molecular weight of 306.45 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-hydroxy-2-methylundecanoate is sourced from PubChem (CID 101265644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).