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

C9H16O3 — CID 134989148

IUPACpropan-2-yl (2S,3S)-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-/m0/s1
InChIKeyXJISBJGUDWZEEL-YUMQZZPRSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

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

propan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate (PubChem CID 134989148) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is propan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate
PubChem CID134989148
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namepropan-2-yl (2S,3S)-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-/m0/s1
InChIKeyXJISBJGUDWZEEL-YUMQZZPRSA-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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate?
The IUPAC name of propan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate (CID 134989148) is propan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate.
What is the SMILES notation for propan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate?
The canonical SMILES for propan-2-yl (2S,3S)-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,3S)-2-hydroxy-3-methylpent-4-enoate?
The InChIKey is XJISBJGUDWZEEL-YUMQZZPRSA-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-/m0/s1.
What are the key properties of propan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate?
propan-2-yl (2S,3S)-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,3S)-2-hydroxy-3-methylpent-4-enoate is sourced from PubChem (CID 134989148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).