methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate

C11H14O4 — CID 121224313

IUPACmethyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate
SMILESC#CCOC1CCCC(C(=O)OC)=C1O
InChIInChI=1S/C11H14O4/c1-3-7-15-9-6-4-5-8(10(9)12)11(13)14-2/h1,9,12H,4-7H2,2H3
InChIKeyHSYPPVOHPXQATG-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.17
Rot. Bonds3

About methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate

methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate (PubChem CID 121224313) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate
PubChem CID121224313
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate
SMILESC#CCOC1CCCC(C(=O)OC)=C1O
InChIInChI=1S/C11H14O4/c1-3-7-15-9-6-4-5-8(10(9)12)11(13)14-2/h1,9,12H,4-7H2,2H3
InChIKeyHSYPPVOHPXQATG-UHFFFAOYSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate (CID 121224313) is methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate is C#CCOC1CCCC(C(=O)OC)=C1O.
What is the InChIKey of methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate?
The InChIKey is HSYPPVOHPXQATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-7-15-9-6-4-5-8(10(9)12)11(13)14-2/h1,9,12H,4-7H2,2H3.
What are the key properties of methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate?
methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate is sourced from PubChem (CID 121224313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).