2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate

C11H20O4 — CID 57279907

IUPAC2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate
SMILESCC(CC(C)O)=C(C)C(=O)OCC(C)O
InChIInChI=1S/C11H20O4/c1-7(5-8(2)12)10(4)11(14)15-6-9(3)13/h8-9,12-13H,5-6H2,1-4H3
InChIKeyCBFUBASUYAZVTC-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds5

About 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate

2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate (PubChem CID 57279907) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate.

Molecular Properties

Compound Name2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate
PubChem CID57279907
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate
SMILESCC(CC(C)O)=C(C)C(=O)OCC(C)O
InChIInChI=1S/C11H20O4/c1-7(5-8(2)12)10(4)11(14)15-6-9(3)13/h8-9,12-13H,5-6H2,1-4H3
InChIKeyCBFUBASUYAZVTC-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.02
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 5-hydroxy-2,3-dimethylhex-2-enoate?
The IUPAC name of 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate (CID 57279907) is 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate.
What is the SMILES notation for 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate?
The canonical SMILES for 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate is CC(CC(C)O)=C(C)C(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate?
The InChIKey is CBFUBASUYAZVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(5-8(2)12)10(4)11(14)15-6-9(3)13/h8-9,12-13H,5-6H2,1-4H3.
What are the key properties of 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate?
2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 5-hydroxy-2,3-dimethylhex-2-enoate is sourced from PubChem (CID 57279907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).