methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate

C11H14O3 — CID 5386822

IUPACmethyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate
SMILESC#CC1/C(=C\C(=O)OC)CCCC1O
InChIInChI=1S/C11H14O3/c1-3-9-8(7-11(13)14-2)5-4-6-10(9)12/h1,7,9-10,12H,4-6H2,2H3/b8-7-
InChIKeyFOCDGBOYQRCIEA-FPLPWBNLSA-N
MW194.23 g/mol
LogP0.88
Rot. Bonds1

About methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate

methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate (PubChem CID 5386822) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate
PubChem CID5386822
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate
SMILESC#CC1/C(=C\C(=O)OC)CCCC1O
InChIInChI=1S/C11H14O3/c1-3-9-8(7-11(13)14-2)5-4-6-10(9)12/h1,7,9-10,12H,4-6H2,2H3/b8-7-
InChIKeyFOCDGBOYQRCIEA-FPLPWBNLSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate?
The IUPAC name of methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate (CID 5386822) is methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate is C#CC1/C(=C\C(=O)OC)CCCC1O.
What is the InChIKey of methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate?
The InChIKey is FOCDGBOYQRCIEA-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-9-8(7-11(13)14-2)5-4-6-10(9)12/h1,7,9-10,12H,4-6H2,2H3/b8-7-.
What are the key properties of methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate?
methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate has a molecular weight of 194.23 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2-ethynyl-3-hydroxycyclohexylidene)acetate is sourced from PubChem (CID 5386822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).