(3-hydroxyphenyl) cyclohexanecarboxylate

C13H16O3 — CID 836549

IUPAC(3-hydroxyphenyl) cyclohexanecarboxylate
SMILESO=C(Oc1cccc(O)c1)C1CCCCC1
InChIInChI=1S/C13H16O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h4,7-10,14H,1-3,5-6H2
InChIKeyJYLGRVRTPXZJMM-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.88
Rot. Bonds2

About (3-hydroxyphenyl) cyclohexanecarboxylate

(3-hydroxyphenyl) cyclohexanecarboxylate (PubChem CID 836549) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3-hydroxyphenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(3-hydroxyphenyl) cyclohexanecarboxylate
PubChem CID836549
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3-hydroxyphenyl) cyclohexanecarboxylate
SMILESO=C(Oc1cccc(O)c1)C1CCCCC1
InChIInChI=1S/C13H16O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h4,7-10,14H,1-3,5-6H2
InChIKeyJYLGRVRTPXZJMM-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) cyclohexanecarboxylate?
The IUPAC name of (3-hydroxyphenyl) cyclohexanecarboxylate (CID 836549) is (3-hydroxyphenyl) cyclohexanecarboxylate.
What is the SMILES notation for (3-hydroxyphenyl) cyclohexanecarboxylate?
The canonical SMILES for (3-hydroxyphenyl) cyclohexanecarboxylate is O=C(Oc1cccc(O)c1)C1CCCCC1.
What is the InChIKey of (3-hydroxyphenyl) cyclohexanecarboxylate?
The InChIKey is JYLGRVRTPXZJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h4,7-10,14H,1-3,5-6H2.
What are the key properties of (3-hydroxyphenyl) cyclohexanecarboxylate?
(3-hydroxyphenyl) cyclohexanecarboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) cyclohexanecarboxylate is sourced from PubChem (CID 836549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).