methyl 4-ethyl-4-hydroxyhex-2-ynoate

C9H14O3 — CID 131861098

IUPACmethyl 4-ethyl-4-hydroxyhex-2-ynoate
SMILESCCC(O)(C#CC(=O)OC)CC
InChIInChI=1S/C9H14O3/c1-4-9(11,5-2)7-6-8(10)12-3/h11H,4-5H2,1-3H3
InChIKeyFLCXUBONZSJQPX-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds2

About methyl 4-ethyl-4-hydroxyhex-2-ynoate

methyl 4-ethyl-4-hydroxyhex-2-ynoate (PubChem CID 131861098) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 4-ethyl-4-hydroxyhex-2-ynoate.

Molecular Properties

Compound Namemethyl 4-ethyl-4-hydroxyhex-2-ynoate
PubChem CID131861098
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 4-ethyl-4-hydroxyhex-2-ynoate
SMILESCCC(O)(C#CC(=O)OC)CC
InChIInChI=1S/C9H14O3/c1-4-9(11,5-2)7-6-8(10)12-3/h11H,4-5H2,1-3H3
InChIKeyFLCXUBONZSJQPX-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5,5-dimethylhex-2-ynoate
CID 64534957
carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol
CID 175355111
1-chloro-3-ethylpent-1-yn-3-ol
CID 24092
methyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 12951414
dimethyl nona-2,7-diynedioate
CID 11858703
(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
CID 6365951
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
3-ethyl-6,7-dimethyloct-4-yn-3-ol
CID 89115001
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937
methyl 6-ethyl-4-oxooct-2-ynoate
CID 15283523
methyl octa-2,7-diynoate
CID 11412468
1-O-methyl 4-O-pentyl but-2-ynedioate
CID 87458467

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-4-hydroxyhex-2-ynoate?
The IUPAC name of methyl 4-ethyl-4-hydroxyhex-2-ynoate (CID 131861098) is methyl 4-ethyl-4-hydroxyhex-2-ynoate.
What is the SMILES notation for methyl 4-ethyl-4-hydroxyhex-2-ynoate?
The canonical SMILES for methyl 4-ethyl-4-hydroxyhex-2-ynoate is CCC(O)(C#CC(=O)OC)CC.
What is the InChIKey of methyl 4-ethyl-4-hydroxyhex-2-ynoate?
The InChIKey is FLCXUBONZSJQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-9(11,5-2)7-6-8(10)12-3/h11H,4-5H2,1-3H3.
What are the key properties of methyl 4-ethyl-4-hydroxyhex-2-ynoate?
methyl 4-ethyl-4-hydroxyhex-2-ynoate has a molecular weight of 170.21 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-4-hydroxyhex-2-ynoate is sourced from PubChem (CID 131861098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).