cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate

C16H20O4 — CID 23296068

IUPACcyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)OCC2C=CCCC2)c(C)c1O
InChIInChI=1S/C16H20O4/c1-11-13(8-9-14(19-2)15(11)17)16(18)20-10-12-6-4-3-5-7-12/h4,6,8-9,12,17H,3,5,7,10H2,1-2H3
InChIKeyIJZGFBDSSLZQBZ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.22
Rot. Bonds4

About cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate

cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate (PubChem CID 23296068) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate.

Molecular Properties

Compound Namecyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate
PubChem CID23296068
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namecyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate
SMILESCOc1ccc(C(=O)OCC2C=CCCC2)c(C)c1O
InChIInChI=1S/C16H20O4/c1-11-13(8-9-14(19-2)15(11)17)16(18)20-10-12-6-4-3-5-7-12/h4,6,8-9,12,17H,3,5,7,10H2,1-2H3
InChIKeyIJZGFBDSSLZQBZ-UHFFFAOYSA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate?
The IUPAC name of cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate (CID 23296068) is cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate.
What is the SMILES notation for cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate?
The canonical SMILES for cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate is COc1ccc(C(=O)OCC2C=CCCC2)c(C)c1O.
What is the InChIKey of cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate?
The InChIKey is IJZGFBDSSLZQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-13(8-9-14(19-2)15(11)17)16(18)20-10-12-6-4-3-5-7-12/h4,6,8-9,12,17H,3,5,7,10H2,1-2H3.
What are the key properties of cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate?
cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate has a molecular weight of 276.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-ylmethyl 3-hydroxy-4-methoxy-2-methylbenzoate is sourced from PubChem (CID 23296068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).