3-oxoheptyl 2-hydroxybutanoate

C11H20O4 — CID 174877989

IUPAC3-oxoheptyl 2-hydroxybutanoate
SMILESCCCCC(=O)CCOC(=O)C(O)CC
InChIInChI=1S/C11H20O4/c1-3-5-6-9(12)7-8-15-11(14)10(13)4-2/h10,13H,3-8H2,1-2H3
InChIKeyRQJYDPDBJJQQKQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.45
Rot. Bonds8

About 3-oxoheptyl 2-hydroxybutanoate

3-oxoheptyl 2-hydroxybutanoate (PubChem CID 174877989) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-oxoheptyl 2-hydroxybutanoate.

Molecular Properties

Compound Name3-oxoheptyl 2-hydroxybutanoate
PubChem CID174877989
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-oxoheptyl 2-hydroxybutanoate
SMILESCCCCC(=O)CCOC(=O)C(O)CC
InChIInChI=1S/C11H20O4/c1-3-5-6-9(12)7-8-15-11(14)10(13)4-2/h10,13H,3-8H2,1-2H3
InChIKeyRQJYDPDBJJQQKQ-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxoheptyl carbamate
CID 151371373
CID 175808043
CID 175808043
ethyl 2-hydroxybutanoate
CID 521365
2-hydroxybutanoyl pentaneperoxoate
CID 141213946
3-methylbutyl 2-hydroxybutanoate
CID 14923813
butyl 4-amino-2-hydroxybutanoate
CID 107837486
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
1-(2-methoxyethoxy)heptan-3-one
CID 102927335
3-hydroxynonane-4,5-dione
CID 89212568
ethyl 2-hydroxyheptanoate
CID 12743783
tetradecyl 2,3-dihydroxypropanoate
CID 23624049

Frequently Asked Questions

What is the IUPAC name of 3-oxoheptyl 2-hydroxybutanoate?
The IUPAC name of 3-oxoheptyl 2-hydroxybutanoate (CID 174877989) is 3-oxoheptyl 2-hydroxybutanoate.
What is the SMILES notation for 3-oxoheptyl 2-hydroxybutanoate?
The canonical SMILES for 3-oxoheptyl 2-hydroxybutanoate is CCCCC(=O)CCOC(=O)C(O)CC.
What is the InChIKey of 3-oxoheptyl 2-hydroxybutanoate?
The InChIKey is RQJYDPDBJJQQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-5-6-9(12)7-8-15-11(14)10(13)4-2/h10,13H,3-8H2,1-2H3.
What are the key properties of 3-oxoheptyl 2-hydroxybutanoate?
3-oxoheptyl 2-hydroxybutanoate has a molecular weight of 216.28 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoheptyl 2-hydroxybutanoate is sourced from PubChem (CID 174877989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).