prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate

C9H16O3 — CID 11073867

IUPACprop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
SMILESC=CCOC(=O)C[C@@H](O)C(C)C
InChIInChI=1S/C9H16O3/c1-4-5-12-9(11)6-8(10)7(2)3/h4,7-8,10H,1,5-6H2,2-3H3/t8-/m1/s1
InChIKeyCIWJGBRHTSBGSP-MRVPVSSYSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds5

About prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate

prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate (PubChem CID 11073867) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
PubChem CID11073867
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameprop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
SMILESC=CCOC(=O)C[C@@H](O)C(C)C
InChIInChI=1S/C9H16O3/c1-4-5-12-9(11)6-8(10)7(2)3/h4,7-8,10H,1,5-6H2,2-3H3/t8-/m1/s1
InChIKeyCIWJGBRHTSBGSP-MRVPVSSYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate?
The IUPAC name of prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate (CID 11073867) is prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate is C=CCOC(=O)C[C@@H](O)C(C)C.
What is the InChIKey of prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate?
The InChIKey is CIWJGBRHTSBGSP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-12-9(11)6-8(10)7(2)3/h4,7-8,10H,1,5-6H2,2-3H3/t8-/m1/s1.
What are the key properties of prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate?
prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 11073867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).