2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate

C9H16O4 — CID 23192308

IUPAC2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(C)O)C(=O)OCC(C)O
InChIInChI=1S/C9H16O4/c1-6(4-7(2)10)9(12)13-5-8(3)11/h7-8,10-11H,1,4-5H2,2-3H3
InChIKeyCLFWRUMWQZBJIT-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.24
Rot. Bonds5

About 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate

2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate (PubChem CID 23192308) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Name2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate
PubChem CID23192308
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(C)O)C(=O)OCC(C)O
InChIInChI=1S/C9H16O4/c1-6(4-7(2)10)9(12)13-5-8(3)11/h7-8,10-11H,1,4-5H2,2-3H3
InChIKeyCLFWRUMWQZBJIT-UHFFFAOYSA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate?
The IUPAC name of 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate (CID 23192308) is 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate?
The canonical SMILES for 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate is C=C(CC(C)O)C(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate?
The InChIKey is CLFWRUMWQZBJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(4-7(2)10)9(12)13-5-8(3)11/h7-8,10-11H,1,4-5H2,2-3H3.
What are the key properties of 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate?
2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate has a molecular weight of 188.22 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 4-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 23192308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).