benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate

C15H18O4 — CID 102490550

IUPACbenzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@H](C)[C@@](O)(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O4/c1-4-11(2)15(18,12(3)16)14(17)19-10-13-8-6-5-7-9-13/h4-9,11,18H,1,10H2,2-3H3/t11-,15+/m0/s1
InChIKeyQDXQXXYCZWBUCX-XHDPSFHLSA-N
MW262.30 g/mol
LogP1.87
Rot. Bonds6

About benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate

benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (PubChem CID 102490550) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
PubChem CID102490550
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namebenzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@H](C)[C@@](O)(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O4/c1-4-11(2)15(18,12(3)16)14(17)19-10-13-8-6-5-7-9-13/h4-9,11,18H,1,10H2,2-3H3/t11-,15+/m0/s1
InChIKeyQDXQXXYCZWBUCX-XHDPSFHLSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606329
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
(3R)-3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 24879672
3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 67043479
benzyl (E)-2,4-dimethyl-2-propan-2-ylhex-4-enoate;ethane
CID 144848069

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The IUPAC name of benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (CID 102490550) is benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.
What is the SMILES notation for benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The canonical SMILES for benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is C=C[C@H](C)[C@@](O)(C(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The InChIKey is QDXQXXYCZWBUCX-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-11(2)15(18,12(3)16)14(17)19-10-13-8-6-5-7-9-13/h4-9,11,18H,1,10H2,2-3H3/t11-,15+/m0/s1.
What are the key properties of benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate has a molecular weight of 262.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is sourced from PubChem (CID 102490550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).