propyl 6-cyano-3,5-dihydroxyhexanoate

C10H17NO4 — CID 87986742

IUPACpropyl 6-cyano-3,5-dihydroxyhexanoate
SMILESCCCOC(=O)CC(O)CC(O)CC#N
InChIInChI=1S/C10H17NO4/c1-2-5-15-10(14)7-9(13)6-8(12)3-4-11/h8-9,12-13H,2-3,5-7H2,1H3
InChIKeyYOPTUICBARAGQN-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.36
Rot. Bonds7

About propyl 6-cyano-3,5-dihydroxyhexanoate

propyl 6-cyano-3,5-dihydroxyhexanoate (PubChem CID 87986742) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is propyl 6-cyano-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Namepropyl 6-cyano-3,5-dihydroxyhexanoate
PubChem CID87986742
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namepropyl 6-cyano-3,5-dihydroxyhexanoate
SMILESCCCOC(=O)CC(O)CC(O)CC#N
InChIInChI=1S/C10H17NO4/c1-2-5-15-10(14)7-9(13)6-8(12)3-4-11/h8-9,12-13H,2-3,5-7H2,1H3
InChIKeyYOPTUICBARAGQN-UHFFFAOYSA-N
XLogP0.36
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 6-cyano-3,5-dihydroxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
CID 140800890
propyl 3-hydroxyhexanoate
CID 14915819
propyl 12-cyanododecanoate
CID 19904856
propyl 11-cyanoundecanoate
CID 19904855
propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate
CID 101276005
propyl 3-aminobutanoate
CID 43247954
dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532
methane;propyl butanoate
CID 157187060
propyl 3-amino-3-(4-cyanophenyl)propanoate
CID 23109929
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238

Frequently Asked Questions

What is the IUPAC name of propyl 6-cyano-3,5-dihydroxyhexanoate?
The IUPAC name of propyl 6-cyano-3,5-dihydroxyhexanoate (CID 87986742) is propyl 6-cyano-3,5-dihydroxyhexanoate.
What is the SMILES notation for propyl 6-cyano-3,5-dihydroxyhexanoate?
The canonical SMILES for propyl 6-cyano-3,5-dihydroxyhexanoate is CCCOC(=O)CC(O)CC(O)CC#N.
What is the InChIKey of propyl 6-cyano-3,5-dihydroxyhexanoate?
The InChIKey is YOPTUICBARAGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-2-5-15-10(14)7-9(13)6-8(12)3-4-11/h8-9,12-13H,2-3,5-7H2,1H3.
What are the key properties of propyl 6-cyano-3,5-dihydroxyhexanoate?
propyl 6-cyano-3,5-dihydroxyhexanoate has a molecular weight of 215.25 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-cyano-3,5-dihydroxyhexanoate is sourced from PubChem (CID 87986742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).