propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate

C9H16O3 — CID 134916290

IUPACpropan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@@H](C)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C9H16O3/c1-5-7(4)8(10)9(11)12-6(2)3/h5-8,10H,1H2,2-4H3/t7-,8+/m1/s1
InChIKeyXJISBJGUDWZEEL-SFYZADRCSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate

propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate (PubChem CID 134916290) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
PubChem CID134916290
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namepropan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@@H](C)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C9H16O3/c1-5-7(4)8(10)9(11)12-6(2)3/h5-8,10H,1H2,2-4H3/t7-,8+/m1/s1
InChIKeyXJISBJGUDWZEEL-SFYZADRCSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-hydroxypent-4-enoate
CID 10986362
[(E)-oct-3-enyl] 2-hydroxybutanoate
CID 71460897
[(Z)-oct-3-enyl] 2-hydroxybutanoate
CID 71462591
[(E)-oct-4-enyl] 2-hydroxybutanoate
CID 71462592
methyl (2R)-2-hydroxypent-4-enoate
CID 13397315
[(Z)-oct-4-enyl] 2-hydroxybutanoate
CID 71457233
3Z-Hexenyl 2R-hydroxy-3-methylbutyrate
CID 56936020
Ethyl 2-hydroxy-2-methylpent-4-enoate
CID 10909832
ethyl (2S)-2-hydroxypent-4-enoate
CID 13641069
ethyl (Z)-5-fluoro-2-hydroxypent-4-enoate
CID 102191183
Methyl 2-hydroxypent-4-enoate
CID 13397314
Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate
CID 21862973

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate?
The IUPAC name of propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate (CID 134916290) is propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate.
What is the SMILES notation for propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate?
The canonical SMILES for propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate is C=C[C@@H](C)[C@H](O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate?
The InChIKey is XJISBJGUDWZEEL-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(4)8(10)9(11)12-6(2)3/h5-8,10H,1H2,2-4H3/t7-,8+/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate?
propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate is sourced from PubChem (CID 134916290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).