cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate

C27H36O7 — CID 158563155

IUPACcyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate
SMILESCOC(=O)c1ccccc1O.O=C(OC1CCCCC1)c1ccccc1O.OC1CCCCC1
InChIInChI=1S/C13H16O3.C8H8O3.C6H12O/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;1-11-8(10)6-4-2-3-5-7(6)9;7-6-4-2-1-3-5-6/h4-5,8-10,14H,1-3,6-7H2;2-5,9H,1H3;6-7H,1-5H2
InChIKeyHRDGSMYFTMAZOE-UHFFFAOYSA-N
MW472.58 g/mol
LogP5.37
Rot. Bonds3

About cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate

cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate (PubChem CID 158563155) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate.

Molecular Properties

Compound Namecyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate
PubChem CID158563155
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Namecyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate
SMILESCOC(=O)c1ccccc1O.O=C(OC1CCCCC1)c1ccccc1O.OC1CCCCC1
InChIInChI=1S/C13H16O3.C8H8O3.C6H12O/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;1-11-8(10)6-4-2-3-5-7(6)9;7-6-4-2-1-3-5-6/h4-5,8-10,14H,1-3,6-7H2;2-5,9H,1H3;6-7H,1-5H2
InChIKeyHRDGSMYFTMAZOE-UHFFFAOYSA-N
XLogP5.37
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate?
The IUPAC name of cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate (CID 158563155) is cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate.
What is the SMILES notation for cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate?
The canonical SMILES for cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate is COC(=O)c1ccccc1O.O=C(OC1CCCCC1)c1ccccc1O.OC1CCCCC1.
What is the InChIKey of cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate?
The InChIKey is HRDGSMYFTMAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C8H8O3.C6H12O/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10;1-11-8(10)6-4-2-3-5-7(6)9;7-6-4-2-1-3-5-6/h4-5,8-10,14H,1-3,6-7H2;2-5,9H,1H3;6-7H,1-5H2.
What are the key properties of cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate?
cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate has a molecular weight of 472.58 g/mol, XLogP of 5.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;cyclohexyl 2-hydroxybenzoate;methyl 2-hydroxybenzoate is sourced from PubChem (CID 158563155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).