2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate

C11H20O5 — CID 54254612

IUPAC2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate
SMILESC=C(CCC(O)CO)C(=O)OCC(O)CC
InChIInChI=1S/C11H20O5/c1-3-9(13)7-16-11(15)8(2)4-5-10(14)6-12/h9-10,12-14H,2-7H2,1H3
InChIKeyQZCZKRYZVOURMZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.01
Rot. Bonds8

About 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate

2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate (PubChem CID 54254612) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate.

Molecular Properties

Compound Name2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate
PubChem CID54254612
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate
SMILESC=C(CCC(O)CO)C(=O)OCC(O)CC
InChIInChI=1S/C11H20O5/c1-3-9(13)7-16-11(15)8(2)4-5-10(14)6-12/h9-10,12-14H,2-7H2,1H3
InChIKeyQZCZKRYZVOURMZ-UHFFFAOYSA-N
XLogP-0.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate?
The IUPAC name of 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate (CID 54254612) is 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate.
What is the SMILES notation for 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate?
The canonical SMILES for 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate is C=C(CCC(O)CO)C(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate?
The InChIKey is QZCZKRYZVOURMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-3-9(13)7-16-11(15)8(2)4-5-10(14)6-12/h9-10,12-14H,2-7H2,1H3.
What are the key properties of 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate?
2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate has a molecular weight of 232.28 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 5,6-dihydroxy-2-methylidenehexanoate is sourced from PubChem (CID 54254612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).