methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate

C14H15ClO3 — CID 15171280

IUPACmethyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(C2CC=CCC2)c1O
InChIInChI=1S/C14H15ClO3/c1-18-14(17)12-8-10(15)7-11(13(12)16)9-5-3-2-4-6-9/h2-3,7-9,16H,4-6H2,1H3
InChIKeyRUNSZCITBQRHGL-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.66
Rot. Bonds2

About methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate

methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate (PubChem CID 15171280) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate
PubChem CID15171280
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Namemethyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(C2CC=CCC2)c1O
InChIInChI=1S/C14H15ClO3/c1-18-14(17)12-8-10(15)7-11(13(12)16)9-5-3-2-4-6-9/h2-3,7-9,16H,4-6H2,1H3
InChIKeyRUNSZCITBQRHGL-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate?
The IUPAC name of methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate (CID 15171280) is methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate?
The canonical SMILES for methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate is COC(=O)c1cc(Cl)cc(C2CC=CCC2)c1O.
What is the InChIKey of methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate?
The InChIKey is RUNSZCITBQRHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-18-14(17)12-8-10(15)7-11(13(12)16)9-5-3-2-4-6-9/h2-3,7-9,16H,4-6H2,1H3.
What are the key properties of methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate?
methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate has a molecular weight of 266.72 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-cyclohex-3-en-1-yl-2-hydroxybenzoate is sourced from PubChem (CID 15171280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).