2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate

C9H16O4 — CID 14715960

IUPAC2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate
SMILESC=C(C(=O)OCCO)C(O)CCC
InChIInChI=1S/C9H16O4/c1-3-4-8(11)7(2)9(12)13-6-5-10/h8,10-11H,2-6H2,1H3
InChIKeyFUAPHTJPVJLLMO-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.24
Rot. Bonds6

About 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate

2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate (PubChem CID 14715960) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate
PubChem CID14715960
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate
SMILESC=C(C(=O)OCCO)C(O)CCC
InChIInChI=1S/C9H16O4/c1-3-4-8(11)7(2)9(12)13-6-5-10/h8,10-11H,2-6H2,1H3
InChIKeyFUAPHTJPVJLLMO-UHFFFAOYSA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-hydroxyethyl 3-hydroxy-2-methylidenehexanoate?
The IUPAC name of 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate (CID 14715960) is 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate.
What is the SMILES notation for 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate?
The canonical SMILES for 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate is C=C(C(=O)OCCO)C(O)CCC.
What is the InChIKey of 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate?
The InChIKey is FUAPHTJPVJLLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-4-8(11)7(2)9(12)13-6-5-10/h8,10-11H,2-6H2,1H3.
What are the key properties of 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate?
2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate has a molecular weight of 188.22 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-hydroxy-2-methylidenehexanoate is sourced from PubChem (CID 14715960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).