(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate

C18H20O5 — CID 170988671

IUPAC(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
SMILESCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(C)cc(O)c1
InChIInChI=1S/C18H20O5/c1-4-5-12-8-14(22-3)10-16(20)17(12)18(21)23-15-7-11(2)6-13(19)9-15/h6-10,19-20H,4-5H2,1-3H3
InChIKeyBKLUPNKPTATUHH-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.59
Rot. Bonds5

About (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate

(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate (PubChem CID 170988671) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate.

Molecular Properties

Compound Name(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
PubChem CID170988671
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
SMILESCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(C)cc(O)c1
InChIInChI=1S/C18H20O5/c1-4-5-12-8-14(22-3)10-16(20)17(12)18(21)23-15-7-11(2)6-13(19)9-15/h6-10,19-20H,4-5H2,1-3H3
InChIKeyBKLUPNKPTATUHH-UHFFFAOYSA-N
XLogP3.59
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate?
The IUPAC name of (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate (CID 170988671) is (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate.
What is the SMILES notation for (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate?
The canonical SMILES for (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate is CCCc1cc(OC)cc(O)c1C(=O)Oc1cc(C)cc(O)c1.
What is the InChIKey of (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate?
The InChIKey is BKLUPNKPTATUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-4-5-12-8-14(22-3)10-16(20)17(12)18(21)23-15-7-11(2)6-13(19)9-15/h6-10,19-20H,4-5H2,1-3H3.
What are the key properties of (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate?
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate has a molecular weight of 316.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate is sourced from PubChem (CID 170988671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).