2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate

C8H14O4 — CID 57289136

IUPAC2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(C)O)C(=O)OCCO
InChIInChI=1S/C8H14O4/c1-6(5-7(2)10)8(11)12-4-3-9/h7,9-10H,1,3-5H2,2H3
InChIKeyASPUXYXFTCNRIP-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.15
Rot. Bonds5

About 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate

2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate (PubChem CID 57289136) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate
PubChem CID57289136
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate
SMILESC=C(CC(C)O)C(=O)OCCO
InChIInChI=1S/C8H14O4/c1-6(5-7(2)10)8(11)12-4-3-9/h7,9-10H,1,3-5H2,2H3
InChIKeyASPUXYXFTCNRIP-UHFFFAOYSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.15
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 4-hydroxy-2-methylidenepentanoate?
The IUPAC name of 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate (CID 57289136) is 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate?
The canonical SMILES for 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate is C=C(CC(C)O)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate?
The InChIKey is ASPUXYXFTCNRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(5-7(2)10)8(11)12-4-3-9/h7,9-10H,1,3-5H2,2H3.
What are the key properties of 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate?
2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate has a molecular weight of 174.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 57289136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).