methyl 5-hydroxyhept-6-ynoate

C8H12O3 — CID 14444695

IUPACmethyl 5-hydroxyhept-6-ynoate
SMILESC#CC(O)CCCC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-7(9)5-4-6-8(10)11-2/h1,7,9H,4-6H2,2H3
InChIKeyGVKOYHNCWNATOZ-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds4

About methyl 5-hydroxyhept-6-ynoate

methyl 5-hydroxyhept-6-ynoate (PubChem CID 14444695) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 5-hydroxyhept-6-ynoate.

Molecular Properties

Compound Namemethyl 5-hydroxyhept-6-ynoate
PubChem CID14444695
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 5-hydroxyhept-6-ynoate
SMILESC#CC(O)CCCC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-7(9)5-4-6-8(10)11-2/h1,7,9H,4-6H2,2H3
InChIKeyGVKOYHNCWNATOZ-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Fibronectin
CID 13085557
Gallicynoic Acid G
CID 24800367
Methyl 5-hydroxyhexanoate
CID 11344092
Ethyl 5-hydroxyhexanoate
CID 12429702
Methyl (5R)-5-hydroxyhexanoate
CID 11008053
Ethyl (s)-5-hydroxyhexanoate
CID 12429703
Ethyl 5-hydroxyhept-6-ynoate
CID 14740272
Propyl 5-hydroxyhexanoate
CID 85629075
6-Heptynoic acid, 5-hydroxy-, methyl ester, (S)-
CID 10986485
Methyl 5-hydroxy-7-trimethylsilyl-6-heptynoate
CID 14342991
tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate
CID 15261837
5-Hydroxydec-7-ynoic acid
CID 131862407

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxyhept-6-ynoate?
The IUPAC name of methyl 5-hydroxyhept-6-ynoate (CID 14444695) is methyl 5-hydroxyhept-6-ynoate.
What is the SMILES notation for methyl 5-hydroxyhept-6-ynoate?
The canonical SMILES for methyl 5-hydroxyhept-6-ynoate is C#CC(O)CCCC(=O)OC.
What is the InChIKey of methyl 5-hydroxyhept-6-ynoate?
The InChIKey is GVKOYHNCWNATOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-7(9)5-4-6-8(10)11-2/h1,7,9H,4-6H2,2H3.
What are the key properties of methyl 5-hydroxyhept-6-ynoate?
methyl 5-hydroxyhept-6-ynoate has a molecular weight of 156.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxyhept-6-ynoate is sourced from PubChem (CID 14444695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).